CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184193_s0 (98920)

Formula C₃₁H₅₉O₁₂P

MW 654.77

InChIKey BDIUNBUZQYYDQG-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 103

Rotat_Bonds 34

Unbranched_Chain 21

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.28

logP 3.8087

PSA 213.25

MR 168.794

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -676.7593

PM7_Total_Energy_ev -8328.51115

PM7_Electronic_Energy_ev -97489.96443

PM7_Dipole_Debye 3.07585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 596.9

PM7_COSMO_Volue_cubic_ang 843.67

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 3.2002666979142256

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

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

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[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)O

InChI 1/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h11-12,24,26-32,34-38H,2-10,13-23H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h11-12,24,26-32,34-38H,2-10,13-23H2,1H3,(H,39,40)/b12-11-/t24-,26-,27-,28+,29+,30-,31-/m1/s1

AuxInfo 1/1/N:10,14,18,22,26,28,24,20,16,12,2,1,11,15,19,23,27,25,21,17,13,29,30,31,3,4,5,6,7,8,9,39,32,34,35,36,37,38,33,40,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:10,14,18,22,26,28,24,20,16,12,2,1,11,15,19,23,27,25,21,17,13,29,30,31,3,4,5,6,7,8,9,39,32,34,35,36,37,38,40,33,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;;;s29s30;d3;;s4;s5;s6;s7;s8;s31;;s3s29;s9;s30;d33s40s42s43;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;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;s34;s35;s36;s37;s38;s39;s40;/rC:9.5243,14.7624,0;10.4647,14.4222,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;18.1124,20.8652,0;8.7595,14.1181,0;11.2294,15.0665,0;2.6413,8.9638,0;17.3477,20.2209,0;7.9947,13.4738,0;11.9942,15.7108,0;3.4061,9.6081,0;16.5829,19.5766,0;7.23,12.8295,0;12.759,16.3551,0;4.1708,10.2524,0;15.8181,18.9323,0;6.4652,12.1852,0;13.5238,16.9994,0;4.9356,10.8966,0;15.0533,18.288,0;5.7004,11.5409,0;14.2885,17.6437,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-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;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-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;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;17.6698,19.8385,0;17.0255,20.6033,0;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;16.905,19.1942,0;16.2607,19.959,0;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;16.1402,18.5499,0;15.496,19.3147,0;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;15.3755,17.9056,0;14.7312,18.6704,0;6.0225,11.1585,0;5.3782,11.9233,0;13.9664,18.0261,0;14.6107,17.2613,0;.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;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI184193_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184193_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184193_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184193_s0.sdf

Formula	C₃₁H₅₉O₁₂P
MW	654.77
InChIKey	BDIUNBUZQYYDQG-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	103
Rotat_Bonds	34
Unbranched_Chain	21
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.28
logP	3.8087
PSA	213.25
MR	168.794
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-676.7593
PM7_Total_Energy_ev	-8328.51115
PM7_Electronic_Energy_ev	-97489.96443
PM7_Dipole_Debye	3.07585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	596.9
PM7_COSMO_Volue_cubic_ang	843.67
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	3.2002666979142256
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[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)O
InChI	1/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h11-12,24,26-32,34-38H,2-10,13-23H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h11-12,24,26-32,34-38H,2-10,13-23H2,1H3,(H,39,40)/b12-11-/t24-,26-,27-,28+,29+,30-,31-/m1/s1
AuxInfo	1/1/N:10,14,18,22,26,28,24,20,16,12,2,1,11,15,19,23,27,25,21,17,13,29,30,31,3,4,5,6,7,8,9,39,32,34,35,36,37,38,33,40,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:10,14,18,22,26,28,24,20,16,12,2,1,11,15,19,23,27,25,21,17,13,29,30,31,3,4,5,6,7,8,9,39,32,34,35,36,37,38,40,33,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;;;s29s30;d3;;s4;s5;s6;s7;s8;s31;;s3s29;s9;s30;d33s40s42s43;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;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;s34;s35;s36;s37;s38;s39;s40;/rC:9.5243,14.7624,0;10.4647,14.4222,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;18.1124,20.8652,0;8.7595,14.1181,0;11.2294,15.0665,0;2.6413,8.9638,0;17.3477,20.2209,0;7.9947,13.4738,0;11.9942,15.7108,0;3.4061,9.6081,0;16.5829,19.5766,0;7.23,12.8295,0;12.759,16.3551,0;4.1708,10.2524,0;15.8181,18.9323,0;6.4652,12.1852,0;13.5238,16.9994,0;4.9356,10.8966,0;15.0533,18.288,0;5.7004,11.5409,0;14.2885,17.6437,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-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;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-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;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;17.6698,19.8385,0;17.0255,20.6033,0;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;16.905,19.1942,0;16.2607,19.959,0;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;16.1402,18.5499,0;15.496,19.3147,0;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;15.3755,17.9056,0;14.7312,18.6704,0;6.0225,11.1585,0;5.3782,11.9233,0;13.9664,18.0261,0;14.6107,17.2613,0;.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;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI184193_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184193_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184193_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184193_s0.sdf