CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185532_s0 (100155)

Formula C₅₁H₉₇O₁₃P

MW 949.29

InChIKey CBZBMHHZWYRJLN-GGCBXABMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 162

Number_Heavy_Atoms 65

Number_Rings 1

Number_Bonds 162

Rotat_Bonds 53

Unbranched_Chain 21

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 13.74

logP 11.4013

PSA 219.32

MR 265.057

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -811.79072

PM7_Total_Energy_ev -11595.82756

PM7_Electronic_Energy_ev -161014.31425

PM7_Dipole_Debye 6.67396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 925.82

PM7_COSMO_Volue_cubic_ang 1330.56

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 9.34

PM7_Global_Hardness_ev 4.67

PM7_Global_Softness_ev 0.21413276231263384

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.1675

PM7_Electrophilicity_ev 2.8286509635974304

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-icosanoyloxy-propyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC

InChI 1/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/f/h59H

InChI_3D 1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/b22-21-/t43-,46-,47-,48+,49+,50-,51-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,48,2,1,47,13,19,45,25,43,31,41,37,39,33,34,27,28,21,22,15,16,49,50,51,3,4,5,6,7,8,9,10,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,48,2,1,47,13,19,45,25,43,31,41,37,39,33,34,27,28,21,22,15,16,49,50,51,3,4,5,6,7,8,9,10,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s35;s34;s36;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d3;d4;;s5;s6;s7;s8;s9;;s3s49;s4s51;s10;s50;d54s60s63s64;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:9.5243,14.7624,0;10.4647,14.4222,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;18.1124,20.8652,0;14.3929,-9.0736,0;8.7595,14.1181,0;11.2294,15.0665,0;2.6413,8.9638,0;2.7956,4.6924,0;17.3477,20.2209,0;13.7486,-8.3088,0;7.9947,13.4738,0;11.9942,15.7108,0;3.4061,9.6081,0;3.4399,3.9277,0;16.5829,19.5766,0;13.1043,-7.544,0;7.23,12.8295,0;12.759,16.3551,0;4.1708,10.2524,0;4.0842,3.1629,0;15.8181,18.9323,0;12.46,-6.7792,0;6.4652,12.1852,0;13.5238,16.9994,0;4.9356,10.8966,0;4.7285,2.3981,0;15.0533,18.288,0;11.8157,-6.0144,0;5.7004,11.5409,0;14.2885,17.6437,0;5.3728,1.6333,0;11.1714,-5.2497,0;6.017,.8686,0;10.5271,-4.4849,0;6.6613,.1038,0;9.8828,-3.7201,0;7.3056,-.661,0;9.2385,-2.9553,0;7.9499,-1.4258,0;8.5942,-2.1906,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;9.4365,15.2546,0;10.5524,13.93,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;17.7903,21.2476,0;18.4346,20.4828,0;18.4948,21.1873,0;14.7753,-8.7514,0;14.0105,-9.3957,0;14.715,-9.4559,0;9.0817,13.7357,0;8.4374,14.5005,0;10.9073,15.4489,0;11.5516,14.6841,0;2.3191,9.3462,0;2.9634,8.5814,0;2.4132,4.3703,0;3.178,5.0146,0;17.6698,19.8385,0;17.0255,20.6033,0;13.3662,-8.6309,0;14.131,-7.9866,0;8.3169,13.0914,0;7.6726,13.8562,0;11.6721,16.0932,0;12.3164,15.3284,0;3.0839,9.9904,0;3.7282,9.2257,0;3.0575,3.6055,0;3.8223,4.2498,0;16.905,19.1942,0;16.2607,19.959,0;12.7219,-7.8661,0;13.4867,-7.2219,0;7.5521,12.4471,0;6.9078,13.2119,0;12.4368,16.7375,0;13.0811,15.9727,0;3.8487,10.6347,0;4.493,9.87,0;3.7018,2.8407,0;4.4666,3.485,0;16.1402,18.5499,0;15.496,19.3147,0;12.0776,-7.1014,0;12.8424,-6.4571,0;6.7873,11.8028,0;6.143,12.5676,0;13.2016,17.3818,0;13.8459,16.617,0;4.6135,11.279,0;5.2578,10.5143,0;4.3461,2.076,0;5.1108,2.7203,0;15.3755,17.9056,0;14.7312,18.6704,0;11.4333,-6.3366,0;12.1981,-5.6923,0;6.0225,11.1585,0;5.3782,11.9233,0;13.9664,18.0261,0;14.6107,17.2613,0;4.9904,1.3112,0;5.7551,1.9555,0;10.789,-5.5718,0;11.5538,-4.9275,0;5.6347,.5464,0;6.3994,1.1907,0;10.1447,-4.807,0;10.9095,-4.1627,0;7.0437,.4259,0;6.279,-.2184,0;9.5004,-4.0423,0;10.2652,-3.398,0;7.688,-.3389,0;6.9232,-.9831,0;8.8561,-3.2775,0;9.6209,-2.6332,0;8.3323,-1.1036,0;7.5675,-1.7479,0;8.2118,-2.5127,0;8.9766,-1.8684,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;

Duplicates ChEBI185532_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185532_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185532_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185532_s0.sdf

Formula	C₅₁H₉₇O₁₃P
MW	949.29
InChIKey	CBZBMHHZWYRJLN-GGCBXABMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	162
Number_Heavy_Atoms	65
Number_Rings	1
Number_Bonds	162
Rotat_Bonds	53
Unbranched_Chain	21
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	13.74
logP	11.4013
PSA	219.32
MR	265.057
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-811.79072
PM7_Total_Energy_ev	-11595.82756
PM7_Electronic_Energy_ev	-161014.31425
PM7_Dipole_Debye	6.67396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	925.82
PM7_COSMO_Volue_cubic_ang	1330.56
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	9.34
PM7_Global_Hardness_ev	4.67
PM7_Global_Softness_ev	0.21413276231263384
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.1675
PM7_Electrophilicity_ev	2.8286509635974304
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-icosanoyloxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC
InChI	1/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D	1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/b22-21-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,48,2,1,47,13,19,45,25,43,31,41,37,39,33,34,27,28,21,22,15,16,49,50,51,3,4,5,6,7,8,9,10,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,48,2,1,47,13,19,45,25,43,31,41,37,39,33,34,27,28,21,22,15,16,49,50,51,3,4,5,6,7,8,9,10,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s35;s34;s36;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d3;d4;;s5;s6;s7;s8;s9;;s3s49;s4s51;s10;s50;d54s60s63s64;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:9.5243,14.7624,0;10.4647,14.4222,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;18.1124,20.8652,0;14.3929,-9.0736,0;8.7595,14.1181,0;11.2294,15.0665,0;2.6413,8.9638,0;2.7956,4.6924,0;17.3477,20.2209,0;13.7486,-8.3088,0;7.9947,13.4738,0;11.9942,15.7108,0;3.4061,9.6081,0;3.4399,3.9277,0;16.5829,19.5766,0;13.1043,-7.544,0;7.23,12.8295,0;12.759,16.3551,0;4.1708,10.2524,0;4.0842,3.1629,0;15.8181,18.9323,0;12.46,-6.7792,0;6.4652,12.1852,0;13.5238,16.9994,0;4.9356,10.8966,0;4.7285,2.3981,0;15.0533,18.288,0;11.8157,-6.0144,0;5.7004,11.5409,0;14.2885,17.6437,0;5.3728,1.6333,0;11.1714,-5.2497,0;6.017,.8686,0;10.5271,-4.4849,0;6.6613,.1038,0;9.8828,-3.7201,0;7.3056,-.661,0;9.2385,-2.9553,0;7.9499,-1.4258,0;8.5942,-2.1906,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;9.4365,15.2546,0;10.5524,13.93,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;17.7903,21.2476,0;18.4346,20.4828,0;18.4948,21.1873,0;14.7753,-8.7514,0;14.0105,-9.3957,0;14.715,-9.4559,0;9.0817,13.7357,0;8.4374,14.5005,0;10.9073,15.4489,0;11.5516,14.6841,0;2.3191,9.3462,0;2.9634,8.5814,0;2.4132,4.3703,0;3.178,5.0146,0;17.6698,19.8385,0;17.0255,20.6033,0;13.3662,-8.6309,0;14.131,-7.9866,0;8.3169,13.0914,0;7.6726,13.8562,0;11.6721,16.0932,0;12.3164,15.3284,0;3.0839,9.9904,0;3.7282,9.2257,0;3.0575,3.6055,0;3.8223,4.2498,0;16.905,19.1942,0;16.2607,19.959,0;12.7219,-7.8661,0;13.4867,-7.2219,0;7.5521,12.4471,0;6.9078,13.2119,0;12.4368,16.7375,0;13.0811,15.9727,0;3.8487,10.6347,0;4.493,9.87,0;3.7018,2.8407,0;4.4666,3.485,0;16.1402,18.5499,0;15.496,19.3147,0;12.0776,-7.1014,0;12.8424,-6.4571,0;6.7873,11.8028,0;6.143,12.5676,0;13.2016,17.3818,0;13.8459,16.617,0;4.6135,11.279,0;5.2578,10.5143,0;4.3461,2.076,0;5.1108,2.7203,0;15.3755,17.9056,0;14.7312,18.6704,0;11.4333,-6.3366,0;12.1981,-5.6923,0;6.0225,11.1585,0;5.3782,11.9233,0;13.9664,18.0261,0;14.6107,17.2613,0;4.9904,1.3112,0;5.7551,1.9555,0;10.789,-5.5718,0;11.5538,-4.9275,0;5.6347,.5464,0;6.3994,1.1907,0;10.1447,-4.807,0;10.9095,-4.1627,0;7.0437,.4259,0;6.279,-.2184,0;9.5004,-4.0423,0;10.2652,-3.398,0;7.688,-.3389,0;6.9232,-.9831,0;8.8561,-3.2775,0;9.6209,-2.6332,0;8.3323,-1.1036,0;7.5675,-1.7479,0;8.2118,-2.5127,0;8.9766,-1.8684,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
Duplicates	ChEBI185532_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185532_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185532_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185532_s0.sdf