CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185772_s0 (100367)

Formula C₄₂H₈₁O₉P

MW 761.07

InChIKey UMJCOGCIZCTHJM-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 45

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.77

logP 11.8242

PSA 141.56

MR 219.749

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.91585

PM7_Total_Energy_ev -9090.81113

PM7_Electronic_Energy_ev -126102.81966

PM7_Dipole_Debye 4.70918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 687.04

PM7_COSMO_Volue_cubic_ang 1090.16

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.4953375978667878

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,40-41,43-44H,3-17,19,21-32,34,36-39H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,40-41,43-44H,3-17,19,21-32,34,36-39H2,1-2H3,(H,46,47)/b20-18-,35-33-/t40-,41+/m0/s1

AuxInfo 1/1/N:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,36,2,34,1,32,8,30,14,28,20,22,26,16,23,10,17,3,11,4,37,39,38,40,41,42,5,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,36,2,34,1,32,8,30,14,28,20,22,26,16,23,10,17,3,11,4,37,39,38,40,41,42,5,45,46,43,47,44,48,50,51,49,52/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d5;;s37;s41;;s4s38;s5s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;s47;/rC:;-.5,-.866,0;-2.9019,10.2942,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;10.9545,2.2942,0;-.5,.866,0;-1.5,-.866,0;-2.0359,9.7942,0;-3.5,6.0622,0;-7.5,-.866,0;10.0885,2.7942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;9.2224,3.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,8.7942,0;-2.5,4.3301,0;-5.5,-.866,0;8.3564,3.7942,0;-2,3.4641,0;-4.5,-.866,0;.5622,8.2942,0;7.4904,4.2942,0;1.4282,7.7942,0;6.6244,4.7942,0;2.2942,7.2942,0;5.7583,5.2942,0;3.1603,6.7942,0;4.8923,5.7942,0;4.0263,6.2942,0;-6.0981,2.8301,0;-4.634,8.2942,0;-7.0981,4.5622,0;-6.366,7.2942,0;-6.5981,3.6962,0;-5.5,7.7942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-5.5981,1.9641,0;-7.4641,3.1962,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-2.9019,10.7942,0;-4.201,10.0442,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.7045,1.8612,0;11.2045,2.7272,0;11.3875,2.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.2859,9.3612,0;-1.7859,10.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.3385,3.2272,0;9.8385,2.3612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.4199,8.8612,0;-.9199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;9.4724,3.7272,0;8.9724,2.8612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.5538,8.3612,0;-.0538,9.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;8.6064,4.2272,0;8.1064,3.3612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.3122,7.8612,0;.8122,8.7272,0;7.7404,4.7272,0;7.2404,3.8612,0;1.1782,7.3612,0;1.6782,8.2272,0;6.8744,5.2272,0;6.3744,4.3612,0;2.0442,6.8612,0;2.5442,7.7272,0;6.0083,5.7272,0;5.5083,4.8612,0;2.9103,6.3612,0;3.4103,7.2272,0;5.1423,6.2272,0;4.6423,5.3612,0;3.7763,5.8612,0;4.2763,6.7272,0;-5.6651,3.0801,0;-6.5311,2.5801,0;-4.884,8.7272,0;-4.384,7.8612,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-6.116,6.8612,0;-6.616,7.7272,0;-6.1651,3.9462,0;-5.75,8.2272,0;-5.0981,1.9641,0;-7.4641,2.6962,0;-9.0981,7.1603,0;

Duplicates ChEBI185772_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185772_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185772_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185772_s0.sdf

Formula	C₄₂H₈₁O₉P
MW	761.07
InChIKey	UMJCOGCIZCTHJM-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	45
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.77
logP	11.8242
PSA	141.56
MR	219.749
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.91585
PM7_Total_Energy_ev	-9090.81113
PM7_Electronic_Energy_ev	-126102.81966
PM7_Dipole_Debye	4.70918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	687.04
PM7_COSMO_Volue_cubic_ang	1090.16
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.4953375978667878
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,40-41,43-44H,3-17,19,21-32,34,36-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,40-41,43-44H,3-17,19,21-32,34,36-39H2,1-2H3,(H,46,47)/b20-18-,35-33-/t40-,41+/m0/s1
AuxInfo	1/1/N:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,36,2,34,1,32,8,30,14,28,20,22,26,16,23,10,17,3,11,4,37,39,38,40,41,42,5,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,36,2,34,1,32,8,30,14,28,20,22,26,16,23,10,17,3,11,4,37,39,38,40,41,42,5,45,46,43,47,44,48,50,51,49,52/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d5;;s37;s41;;s4s38;s5s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;s47;/rC:;-.5,-.866,0;-2.9019,10.2942,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;10.9545,2.2942,0;-.5,.866,0;-1.5,-.866,0;-2.0359,9.7942,0;-3.5,6.0622,0;-7.5,-.866,0;10.0885,2.7942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;9.2224,3.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,8.7942,0;-2.5,4.3301,0;-5.5,-.866,0;8.3564,3.7942,0;-2,3.4641,0;-4.5,-.866,0;.5622,8.2942,0;7.4904,4.2942,0;1.4282,7.7942,0;6.6244,4.7942,0;2.2942,7.2942,0;5.7583,5.2942,0;3.1603,6.7942,0;4.8923,5.7942,0;4.0263,6.2942,0;-6.0981,2.8301,0;-4.634,8.2942,0;-7.0981,4.5622,0;-6.366,7.2942,0;-6.5981,3.6962,0;-5.5,7.7942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-5.5981,1.9641,0;-7.4641,3.1962,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-2.9019,10.7942,0;-4.201,10.0442,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.7045,1.8612,0;11.2045,2.7272,0;11.3875,2.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.2859,9.3612,0;-1.7859,10.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.3385,3.2272,0;9.8385,2.3612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.4199,8.8612,0;-.9199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;9.4724,3.7272,0;8.9724,2.8612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.5538,8.3612,0;-.0538,9.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;8.6064,4.2272,0;8.1064,3.3612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.3122,7.8612,0;.8122,8.7272,0;7.7404,4.7272,0;7.2404,3.8612,0;1.1782,7.3612,0;1.6782,8.2272,0;6.8744,5.2272,0;6.3744,4.3612,0;2.0442,6.8612,0;2.5442,7.7272,0;6.0083,5.7272,0;5.5083,4.8612,0;2.9103,6.3612,0;3.4103,7.2272,0;5.1423,6.2272,0;4.6423,5.3612,0;3.7763,5.8612,0;4.2763,6.7272,0;-5.6651,3.0801,0;-6.5311,2.5801,0;-4.884,8.7272,0;-4.384,7.8612,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-6.116,6.8612,0;-6.616,7.7272,0;-6.1651,3.9462,0;-5.75,8.2272,0;-5.0981,1.9641,0;-7.4641,2.6962,0;-9.0981,7.1603,0;
Duplicates	ChEBI185772_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185772_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185772_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185772_s0.sdf