CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184931_t0 (99622)

Formula C₂₈H₄₇O₁₁P

MW 590.65

InChIKey FRDPXMCLHQEKDB-PCRQBQLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.98

logP 5.5783

PSA 183.54

MR 152.376

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -594.25006

PM7_Total_Energy_ev -7502.49548

PM7_Electronic_Energy_ev -75431.2366

PM7_Dipole_Debye 3.37274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 591.9

PM7_COSMO_Volue_cubic_ang 759.06

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.7038176410194468

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-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)O

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

InChI 1/C28H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,25H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/f/h30,34-35H

InChI_3D 1S/C28H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,25H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,20-18+/t25-/m1/s1

AuxInfo 1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,5,28,6,7,8,29,30,34,31,32,33,35,36,37,39,38,40/E:(30,31)(34,35,36)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,5,28,6,7,8,29,34,30,31,32,35,36,33,37,39,38,40/E:(34,35)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;s26s27;d5;d6;d7;d8;;s6;;;s7s26;s8s28;s27;d33s35s36s39;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;s34;s35;s36;/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;-5,.7321,0;-5,2.7321,0;-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;-6,4.732,0;-4,4.7321,0;-5,-.2679,0;-4,1.7321,0;-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;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.25,-3.0311,0;-6.25,5.1651,0;-3.75,4.299,0;

Duplicates ChEBI184931_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t0.sdf

Formula	C₂₈H₄₇O₁₁P
MW	590.65
InChIKey	FRDPXMCLHQEKDB-PCRQBQLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.98
logP	5.5783
PSA	183.54
MR	152.376
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-594.25006
PM7_Total_Energy_ev	-7502.49548
PM7_Electronic_Energy_ev	-75431.2366
PM7_Dipole_Debye	3.37274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	591.9
PM7_COSMO_Volue_cubic_ang	759.06
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.7038176410194468
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-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)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=O)O)COP(=O)(O)O
InChI	1/C28H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,25H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/f/h30,34-35H
InChI_3D	1S/C28H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,25H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,20-18+/t25-/m1/s1
AuxInfo	1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,5,28,6,7,8,29,30,34,31,32,33,35,36,37,39,38,40/E:(30,31)(34,35,36)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,5,28,6,7,8,29,34,30,31,32,35,36,33,37,39,38,40/E:(34,35)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;s26s27;d5;d6;d7;d8;;s6;;;s7s26;s8s28;s27;d33s35s36s39;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;s34;s35;s36;/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;-5,.7321,0;-5,2.7321,0;-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;-6,4.732,0;-4,4.7321,0;-5,-.2679,0;-4,1.7321,0;-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;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.25,-3.0311,0;-6.25,5.1651,0;-3.75,4.299,0;
Duplicates	ChEBI184931_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t0.sdf