CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189951 (104059)

Formula C₃₅H₆₃O₈P

MW 642.85

InChIKey QLVWNWHVOOSSFP-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.28

logP 9.8413

PSA 129.17

MR 183.579

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.36356

PM7_Total_Energy_ev -7692.67617

PM7_Electronic_Energy_ev -91785.31382

PM7_Dipole_Debye 4.17256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 611.06

PM7_COSMO_Volue_cubic_ang 899.74

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.6144197046228177

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-,22-20-/t33-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,33,34,35,7,8,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,33,34,35,7,8,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28;s29;s30s31;;;s33s34;d7;d8;;;;s7s33;s8s35;s34;d38s39s40s43;s1;s2;s3;s4;s5;s6;s9;s9;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;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;8.4904,16.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.9019,10.2942,0;-2.5,6.0622,0;-1,-5.1962,0;7.6244,15.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;6.7583,15.2942,0;-.1699,11.2942,0;5.8923,14.7942,0;.6962,11.7942,0;5.0263,14.2942,0;1.5622,12.2942,0;4.1603,13.7942,0;2.4282,12.7942,0;3.2942,13.2942,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-3.634,10.2942,0;-2.5,7.7942,0;-7.9641,5.7942,0;-7.5981,7.1603,0;-6.5981,5.4282,0;-2.7679,8.7942,0;-4,6.9282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.2404,16.7272,0;8.7404,15.8612,0;8.9234,16.5442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;7.8744,15.3612,0;7.3744,16.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;7.0083,14.8612,0;6.5083,15.7272,0;-.4199,11.7272,0;.0801,10.8612,0;6.1423,14.3612,0;5.6423,15.2272,0;.4462,12.2272,0;.9462,11.3612,0;5.2763,13.8612,0;4.7763,14.7272,0;1.3122,12.7272,0;1.8122,11.8612,0;4.4103,13.3612,0;3.9103,14.2272,0;2.1782,13.2272,0;2.6782,12.3612,0;3.5442,12.8612,0;3.0442,13.7272,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-4.75,8.2272,0;-8.0981,7.1603,0;-6.0981,5.4282,0;

Duplicates ChEBI189951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189951.sdf

Formula	C₃₅H₆₃O₈P
MW	642.85
InChIKey	QLVWNWHVOOSSFP-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.28
logP	9.8413
PSA	129.17
MR	183.579
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.36356
PM7_Total_Energy_ev	-7692.67617
PM7_Electronic_Energy_ev	-91785.31382
PM7_Dipole_Debye	4.17256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	611.06
PM7_COSMO_Volue_cubic_ang	899.74
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.6144197046228177
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-,22-20-/t33-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,33,34,35,7,8,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,33,34,35,7,8,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28;s29;s30s31;;;s33s34;d7;d8;;;;s7s33;s8s35;s34;d38s39s40s43;s1;s2;s3;s4;s5;s6;s9;s9;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;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;8.4904,16.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.9019,10.2942,0;-2.5,6.0622,0;-1,-5.1962,0;7.6244,15.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;6.7583,15.2942,0;-.1699,11.2942,0;5.8923,14.7942,0;.6962,11.7942,0;5.0263,14.2942,0;1.5622,12.2942,0;4.1603,13.7942,0;2.4282,12.7942,0;3.2942,13.2942,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-3.634,10.2942,0;-2.5,7.7942,0;-7.9641,5.7942,0;-7.5981,7.1603,0;-6.5981,5.4282,0;-2.7679,8.7942,0;-4,6.9282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.2404,16.7272,0;8.7404,15.8612,0;8.9234,16.5442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;7.8744,15.3612,0;7.3744,16.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;7.0083,14.8612,0;6.5083,15.7272,0;-.4199,11.7272,0;.0801,10.8612,0;6.1423,14.3612,0;5.6423,15.2272,0;.4462,12.2272,0;.9462,11.3612,0;5.2763,13.8612,0;4.7763,14.7272,0;1.3122,12.7272,0;1.8122,11.8612,0;4.4103,13.3612,0;3.9103,14.2272,0;2.1782,13.2272,0;2.6782,12.3612,0;3.5442,12.8612,0;3.0442,13.7272,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-4.75,8.2272,0;-8.0981,7.1603,0;-6.0981,5.4282,0;
Duplicates	ChEBI189951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189951.sdf