CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185534_s0 (100158)

Formula C₃₂H₅₇O₁₄P

MW 696.77

InChIKey TVCNWNLUPBEENB-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 104

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.04

logP 3.1684

PSA 236.39

MR 173.924

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -737.68701

PM7_Total_Energy_ev -9014.46786

PM7_Electronic_Energy_ev -106365.32627

PM7_Dipole_Debye 6.31521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 605.12

PM7_COSMO_Volue_cubic_ang 901.48

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.855215570685265

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-(5-oxopentanoyloxy)propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C32H57O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)43-22-24(45-26(35)20-17-18-21-33)23-44-47(41,42)46-32-30(39)28(37)27(36)29(38)31(32)40/h9-10,21,24,27-32,36-40H,2-8,11-20,22-23H2,1H3,(H,41,42)/f/h41H

InChI_3D 1S/C32H57O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)43-22-24(45-26(35)20-17-18-21-33)23-44-47(41,42)46-32-30(39)28(37)27(36)29(38)31(32)40/h9-10,21,24,27-32,36-40H,2-8,11-20,22-23H2,1H3,(H,41,42)/b10-9-/t24-,27-,28-,29+,30+,31-,32-/m1/s1

AuxInfo 1/1/N:12,18,23,27,29,25,20,14,2,1,13,19,24,28,26,22,21,15,16,17,3,30,31,32,4,5,6,7,8,9,10,11,33,34,35,37,38,39,40,41,36,42,43,46,44,45,47/E:(28,29)(30,31)(37,38)(39,40)(41,42)/F:12,18,23,27,29,25,20,14,2,1,13,19,24,28,26,22,21,15,16,17,3,30,31,32,4,5,6,7,8,9,10,11,33,34,35,37,38,39,40,41,42,36,43,46,44,45,47/E:(28,29)(30,31)(37,38)(39,40)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s6;s7;s8;s9s10;;s1;s2;s3;s4;s5;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24s26;s25s27;;;s30s31;d3;d4;d5;;s6;s7;s8;s9;s10;;s4s30;s5s32;s11;s31;d36s42s45s46;s1;s2;s3;s6;s7;s8;s9;s10;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;s37;s38;s39;s40;s41;s42;/rC:7.9947,13.4738,0;8.9351,13.1336,0;4.7285,2.3981,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4399,3.9277,0;3.4061,9.6081,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;4.3883,1.4578,0;.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;7.9069,13.9661,0;9.0229,12.6414,0;5.2207,2.4859,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0575,3.6055,0;3.8223,4.2498,0;3.0839,9.9904,0;3.7282,9.2257,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;.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 ChEBI185534_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185534_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185534_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185534_s0.sdf

Formula	C₃₂H₅₇O₁₄P
MW	696.77
InChIKey	TVCNWNLUPBEENB-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	104
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.04
logP	3.1684
PSA	236.39
MR	173.924
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-737.68701
PM7_Total_Energy_ev	-9014.46786
PM7_Electronic_Energy_ev	-106365.32627
PM7_Dipole_Debye	6.31521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	605.12
PM7_COSMO_Volue_cubic_ang	901.48
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.855215570685265
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-(5-oxopentanoyloxy)propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C32H57O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)43-22-24(45-26(35)20-17-18-21-33)23-44-47(41,42)46-32-30(39)28(37)27(36)29(38)31(32)40/h9-10,21,24,27-32,36-40H,2-8,11-20,22-23H2,1H3,(H,41,42)/f/h41H
InChI_3D	1S/C32H57O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)43-22-24(45-26(35)20-17-18-21-33)23-44-47(41,42)46-32-30(39)28(37)27(36)29(38)31(32)40/h9-10,21,24,27-32,36-40H,2-8,11-20,22-23H2,1H3,(H,41,42)/b10-9-/t24-,27-,28-,29+,30+,31-,32-/m1/s1
AuxInfo	1/1/N:12,18,23,27,29,25,20,14,2,1,13,19,24,28,26,22,21,15,16,17,3,30,31,32,4,5,6,7,8,9,10,11,33,34,35,37,38,39,40,41,36,42,43,46,44,45,47/E:(28,29)(30,31)(37,38)(39,40)(41,42)/F:12,18,23,27,29,25,20,14,2,1,13,19,24,28,26,22,21,15,16,17,3,30,31,32,4,5,6,7,8,9,10,11,33,34,35,37,38,39,40,41,42,36,43,46,44,45,47/E:(28,29)(30,31)(37,38)(39,40)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s6;s7;s8;s9s10;;s1;s2;s3;s4;s5;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24s26;s25s27;;;s30s31;d3;d4;d5;;s6;s7;s8;s9;s10;;s4s30;s5s32;s11;s31;d36s42s45s46;s1;s2;s3;s6;s7;s8;s9;s10;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;s37;s38;s39;s40;s41;s42;/rC:7.9947,13.4738,0;8.9351,13.1336,0;4.7285,2.3981,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4399,3.9277,0;3.4061,9.6081,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;4.3883,1.4578,0;.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;7.9069,13.9661,0;9.0229,12.6414,0;5.2207,2.4859,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0575,3.6055,0;3.8223,4.2498,0;3.0839,9.9904,0;3.7282,9.2257,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;.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	ChEBI185534_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185534_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185534_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185534_s0.sdf