CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184931_t1 (99623)

Formula C₂₈H₄₄O₁₁P

MW 587.62

InChIKey VXIFMVWCDMKSMI-HERFWZEFNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.36

logP 5.5783

PSA 183.54

MR 152.376

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.2805

PM7_Total_Energy_ev -7460.08425

PM7_Electronic_Energy_ev -71753.62225

PM7_Dipole_Debye 35.41756

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.437

PM7_LUMO_Energy_ev 5.287

PM7_COSMO_Area_square_ang 601.37

PM7_COSMO_Volue_cubic_ang 756.9

PM7_Electron_Affinity_ev -5.287

PM7_Ionization_Energy_ev -1.437

PM7_Energy_Gap_ev 3.85

PM7_Global_Hardness_ev 1.925

PM7_Global_Softness_ev 0.5194805194805194

PM7_Chemical_Potential_ev 3.362

PM7_Electronigativity_ev -3.362

PM7_Back_Donation_Energy_ev -0.48125

PM7_Electrophilicity_ev 2.9358555844155845

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonatooxy-ethoxy]-4,7-dioxo-hept-5-enoate

SMILES C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])[O-]

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=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/h9-10,19,21,25H,2-8,11-18,20,22-23H2,1H3,(H,30,31)(H2,34,35,36)/p-3/fC28H44O11P/q-3

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/h9-10,19,21,25H,2-8,11-18,20,22-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,21-19+/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:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-O-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;s1;s2;;;;s3;s4;s5;s7;s8w12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;s26s27;d5;d6;d7;d8;;s6;;;s7s26;s8s28;s27;d33s35s36s39;s1;s1;s2;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;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;/rC:;1,0,0;7.1603,-10.3301,0;8.0263,-9.8301,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;14.9545,-13.8301,0;6.2942,-9.8301,0;8.8923,-10.3301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;14.0885,-13.3301,0;5.4282,-9.3301,0;9.7583,-10.8301,0;1.9641,-7.3301,0;13.2224,-12.8301,0;4.5622,-8.8301,0;10.6244,-11.3301,0;2.8301,-7.8301,0;12.3564,-12.3301,0;3.6961,-8.3301,0;11.4904,-11.8301,0;-.634,-4.8301,0;-2.366,-3.8301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-4.9641,-2.3301,0;2.5,.866,0;-4.5981,-3.6962,0;-3.5981,-1.9641,0;.232,-5.3301,0;-1,-3.4641,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;7.1603,-10.8301,0;8.0263,-9.3301,0;14.7045,-14.2631,0;15.2045,-13.3971,0;15.3875,-14.0801,0;6.5442,-9.3971,0;6.0442,-10.2631,0;8.6423,-10.7631,0;9.1423,-9.8971,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;14.3385,-12.8971,0;13.8385,-13.7631,0;5.6782,-8.8971,0;5.1782,-9.7631,0;9.5083,-11.2631,0;10.0083,-10.3971,0;1.7141,-7.7631,0;2.2141,-6.8971,0;13.4724,-12.3971,0;12.9724,-13.2631,0;4.8122,-8.3971,0;4.3122,-9.2631,0;10.3744,-11.7631,0;10.8744,-10.8971,0;2.5801,-8.2631,0;3.0801,-7.3971,0;12.6064,-11.8971,0;12.1064,-12.7631,0;3.9461,-7.8971,0;3.4461,-8.7631,0;11.2404,-12.2631,0;11.7404,-11.3971,0;-.884,-5.2631,0;-.384,-4.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-1.75,-4.7631,0;

Duplicates ChEBI184931_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t1.sdf

Formula	C₂₈H₄₄O₁₁P
MW	587.62
InChIKey	VXIFMVWCDMKSMI-HERFWZEFNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.36
logP	5.5783
PSA	183.54
MR	152.376
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.2805
PM7_Total_Energy_ev	-7460.08425
PM7_Electronic_Energy_ev	-71753.62225
PM7_Dipole_Debye	35.41756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.437
PM7_LUMO_Energy_ev	5.287
PM7_COSMO_Area_square_ang	601.37
PM7_COSMO_Volue_cubic_ang	756.9
PM7_Electron_Affinity_ev	-5.287
PM7_Ionization_Energy_ev	-1.437
PM7_Energy_Gap_ev	3.85
PM7_Global_Hardness_ev	1.925
PM7_Global_Softness_ev	0.5194805194805194
PM7_Chemical_Potential_ev	3.362
PM7_Electronigativity_ev	-3.362
PM7_Back_Donation_Energy_ev	-0.48125
PM7_Electrophilicity_ev	2.9358555844155845
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonatooxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])[O-]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=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/h9-10,19,21,25H,2-8,11-18,20,22-23H2,1H3,(H,30,31)(H2,34,35,36)/p-3/fC28H44O11P/q-3
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/h9-10,19,21,25H,2-8,11-18,20,22-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,21-19+/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:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-O-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;s1;s2;;;;s3;s4;s5;s7;s8w12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;;s26s27;d5;d6;d7;d8;;s6;;;s7s26;s8s28;s27;d33s35s36s39;s1;s1;s2;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;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;/rC:;1,0,0;7.1603,-10.3301,0;8.0263,-9.8301,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;14.9545,-13.8301,0;6.2942,-9.8301,0;8.8923,-10.3301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;14.0885,-13.3301,0;5.4282,-9.3301,0;9.7583,-10.8301,0;1.9641,-7.3301,0;13.2224,-12.8301,0;4.5622,-8.8301,0;10.6244,-11.3301,0;2.8301,-7.8301,0;12.3564,-12.3301,0;3.6961,-8.3301,0;11.4904,-11.8301,0;-.634,-4.8301,0;-2.366,-3.8301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-4.9641,-2.3301,0;2.5,.866,0;-4.5981,-3.6962,0;-3.5981,-1.9641,0;.232,-5.3301,0;-1,-3.4641,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;7.1603,-10.8301,0;8.0263,-9.3301,0;14.7045,-14.2631,0;15.2045,-13.3971,0;15.3875,-14.0801,0;6.5442,-9.3971,0;6.0442,-10.2631,0;8.6423,-10.7631,0;9.1423,-9.8971,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;14.3385,-12.8971,0;13.8385,-13.7631,0;5.6782,-8.8971,0;5.1782,-9.7631,0;9.5083,-11.2631,0;10.0083,-10.3971,0;1.7141,-7.7631,0;2.2141,-6.8971,0;13.4724,-12.3971,0;12.9724,-13.2631,0;4.8122,-8.3971,0;4.3122,-9.2631,0;10.3744,-11.7631,0;10.8744,-10.8971,0;2.5801,-8.2631,0;3.0801,-7.3971,0;12.6064,-11.8971,0;12.1064,-12.7631,0;3.9461,-7.8971,0;3.4461,-8.7631,0;11.2404,-12.2631,0;11.7404,-11.3971,0;-.884,-5.2631,0;-.384,-4.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-1.75,-4.7631,0;
Duplicates	ChEBI184931_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184931_t1.sdf