CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184684_s0_t0 (99377)

Formula C₃₁H₅₃O₁₃P

MW 664.73

InChIKey HPNVNBKGCLPHHJ-TTYTVIIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.19

logP 4.9558

PSA 213

MR 169.044

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.24327

PM7_Total_Energy_ev -8542.08886

PM7_Electronic_Energy_ev -95568.67352

PM7_Dipole_Debye 2.04485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -1.727

PM7_COSMO_Area_square_ang 616.43

PM7_COSMO_Volue_cubic_ang 864.03

PM7_Electron_Affinity_ev 1.727

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -5.7285

PM7_Electronigativity_ev 5.7285

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 4.10042637136074

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-2-enoic acid

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

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

InChI 1/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,18,20,27-28,32,34H,2-8,11-17,19,21-25H2,1H3,(H,35,36)(H,39,40)/f/h35,39H

InChI_3D 1S/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,18,20,27-28,32,34H,2-8,11-17,19,21-25H2,1H3,(H,35,36)(H,39,40)/b10-9-,20-18+/t27-,28+/m0/s1

AuxInfo 1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,28,27,29,5,30,31,6,7,8,38,32,39,33,37,34,35,36,40,41,43,44,42,45/E:(35,36)(39,40)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,28,27,29,5,30,31,6,7,8,38,32,39,37,33,34,35,40,36,41,43,44,42,45/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;;;s26s28;s27s29;d5;d6;d7;d8;;s6;s26;s30;;s7s27;s8s31;s28;s29;d36s40s43s44;s1;s2;s3;s4;s9;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;s31;s37;s38;s39;s40;/rC:;-.5,-.866,0;-5.866,-8.768,0;-5,-9.268,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5,-17.268,0;-5.866,-7.7679,0;-5,-10.268,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5,-16.268,0;-5.866,-6.7679,0;-5,-11.268,0;-5.866,-2.7679,0;-5,-15.268,0;-5.866,-5.7679,0;-5,-12.268,0;-5.866,-3.7679,0;-5,-14.268,0;-5.866,-4.7679,0;-5,-13.268,0;-1,4.7321,0;-5,.7321,0;-3,4.7321,0;-5,2.7321,0;-2,4.7321,0;-5,1.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;0,4.7321,0;-2,5.7321,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.299,-9.018,0;-4.567,-9.018,0;-5.5,-17.268,0;-4.5,-17.268,0;-5,-17.768,0;-5.366,-7.7679,0;-6.366,-7.7679,0;-5.5,-10.268,0;-4.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-4.5,-16.268,0;-5.5,-16.268,0;-5.366,-6.7679,0;-6.366,-6.7679,0;-5.5,-11.268,0;-4.5,-11.268,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-4.5,-15.268,0;-5.5,-15.268,0;-5.366,-5.7679,0;-6.366,-5.7679,0;-5.5,-12.268,0;-4.5,-12.268,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-4.5,-14.268,0;-5.5,-14.268,0;-5.366,-4.7679,0;-6.366,-4.7679,0;-5.5,-13.268,0;-4.5,-13.268,0;-1,4.2321,0;-1,5.2321,0;-5.5,.7321,0;-4.5,.7321,0;-3,5.2321,0;-3,4.2321,0;-4.5,2.7321,0;-5.5,2.7321,0;-2,4.2321,0;-5.5,1.7321,0;-.25,-3.0311,0;.25,4.299,0;-1.567,5.9821,0;-6.25,5.1651,0;

Duplicates ChEBI184684_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t0.sdf

Formula	C₃₁H₅₃O₁₃P
MW	664.73
InChIKey	HPNVNBKGCLPHHJ-TTYTVIIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.19
logP	4.9558
PSA	213
MR	169.044
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.24327
PM7_Total_Energy_ev	-8542.08886
PM7_Electronic_Energy_ev	-95568.67352
PM7_Dipole_Debye	2.04485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-1.727
PM7_COSMO_Area_square_ang	616.43
PM7_COSMO_Volue_cubic_ang	864.03
PM7_Electron_Affinity_ev	1.727
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-5.7285
PM7_Electronigativity_ev	5.7285
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	4.10042637136074
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,18,20,27-28,32,34H,2-8,11-17,19,21-25H2,1H3,(H,35,36)(H,39,40)/f/h35,39H
InChI_3D	1S/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,18,20,27-28,32,34H,2-8,11-17,19,21-25H2,1H3,(H,35,36)(H,39,40)/b10-9-,20-18+/t27-,28+/m0/s1
AuxInfo	1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,28,27,29,5,30,31,6,7,8,38,32,39,33,37,34,35,36,40,41,43,44,42,45/E:(35,36)(39,40)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,28,27,29,5,30,31,6,7,8,38,32,39,37,33,34,35,40,36,41,43,44,42,45/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;;;s26s28;s27s29;d5;d6;d7;d8;;s6;s26;s30;;s7s27;s8s31;s28;s29;d36s40s43s44;s1;s2;s3;s4;s9;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;s31;s37;s38;s39;s40;/rC:;-.5,-.866,0;-5.866,-8.768,0;-5,-9.268,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5,-17.268,0;-5.866,-7.7679,0;-5,-10.268,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5,-16.268,0;-5.866,-6.7679,0;-5,-11.268,0;-5.866,-2.7679,0;-5,-15.268,0;-5.866,-5.7679,0;-5,-12.268,0;-5.866,-3.7679,0;-5,-14.268,0;-5.866,-4.7679,0;-5,-13.268,0;-1,4.7321,0;-5,.7321,0;-3,4.7321,0;-5,2.7321,0;-2,4.7321,0;-5,1.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;0,4.7321,0;-2,5.7321,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.299,-9.018,0;-4.567,-9.018,0;-5.5,-17.268,0;-4.5,-17.268,0;-5,-17.768,0;-5.366,-7.7679,0;-6.366,-7.7679,0;-5.5,-10.268,0;-4.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-4.5,-16.268,0;-5.5,-16.268,0;-5.366,-6.7679,0;-6.366,-6.7679,0;-5.5,-11.268,0;-4.5,-11.268,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-4.5,-15.268,0;-5.5,-15.268,0;-5.366,-5.7679,0;-6.366,-5.7679,0;-5.5,-12.268,0;-4.5,-12.268,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-4.5,-14.268,0;-5.5,-14.268,0;-5.366,-4.7679,0;-6.366,-4.7679,0;-5.5,-13.268,0;-4.5,-13.268,0;-1,4.2321,0;-1,5.2321,0;-5.5,.7321,0;-4.5,.7321,0;-3,5.2321,0;-3,4.2321,0;-4.5,2.7321,0;-5.5,2.7321,0;-2,4.2321,0;-5.5,1.7321,0;-.25,-3.0311,0;.25,4.299,0;-1.567,5.9821,0;-6.25,5.1651,0;
Duplicates	ChEBI184684_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184684_s0_t0.sdf