CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186462 (100990)

Formula C₃₅H₆₃O₈P

MW 642.85

InChIKey PWUDKZCTVRNPPI-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 -495.63987

PM7_Total_Energy_ev -7692.53698

PM7_Electronic_Energy_ev -85514.6157

PM7_Dipole_Debye 4.56423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 678.2

PM7_COSMO_Volue_cubic_ang 900.9

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 2.6992427520435966

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)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/h5,7,11,13,16-17,33H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(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/h5,7,11,13,16-17,33H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b7-5-,13-11-,17-16-/t33-/m1/s1

AuxInfo 1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,29,22,27,26,23,24,19,20,15,16,33,34,35,7,8,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,29,22,27,26,23,24,19,20,15,16,33,34,35,7,8,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;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;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,-16.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-15.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-14.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-13.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-12.366,0;-13.366,-8.366,0;-13.366,-11.366,0;-13.366,-9.366,0;-13.366,-10.366,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-13.5,2.134,0;-11.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-16.366,0;-12.866,-16.366,0;-13.366,-16.866,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-15.366,0;-13.866,-15.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-14.366,0;-13.866,-14.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-13.366,0;-13.866,-13.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-13.75,2.567,0;-11.25,1.701,0;

Duplicates ChEBI186462

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186462.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186462.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186462.sdf

Formula	C₃₅H₆₃O₈P
MW	642.85
InChIKey	PWUDKZCTVRNPPI-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	-495.63987
PM7_Total_Energy_ev	-7692.53698
PM7_Electronic_Energy_ev	-85514.6157
PM7_Dipole_Debye	4.56423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	678.2
PM7_COSMO_Volue_cubic_ang	900.9
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	2.6992427520435966
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O)CC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)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/h5,7,11,13,16-17,33H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(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/h5,7,11,13,16-17,33H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b7-5-,13-11-,17-16-/t33-/m1/s1
AuxInfo	1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,29,22,27,26,23,24,19,20,15,16,33,34,35,7,8,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,29,22,27,26,23,24,19,20,15,16,33,34,35,7,8,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;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;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,-16.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-15.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-14.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-13.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-12.366,0;-13.366,-8.366,0;-13.366,-11.366,0;-13.366,-9.366,0;-13.366,-10.366,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-13.5,2.134,0;-11.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-16.366,0;-12.866,-16.366,0;-13.366,-16.866,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-15.366,0;-13.866,-15.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-14.366,0;-13.866,-14.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-13.366,0;-13.866,-13.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-13.75,2.567,0;-11.25,1.701,0;
Duplicates	ChEBI186462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186462.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186462.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186462.sdf