CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187312_s0 (101742)

Formula C₂₉H₅₁O₁₀P

MW 590.69

InChIKey OABJQCLPCSATJL-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 32

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.12

logP 5.8745

PSA 166.47

MR 156.573

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.28743

PM7_Total_Energy_ev -7383.68034

PM7_Electronic_Energy_ev -79617.20612

PM7_Dipole_Debye 6.01845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 571.16

PM7_COSMO_Volue_cubic_ang 772.83

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.8197534999453135

OPENEYE_Name [(2~{R})-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C=O

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

InChI 1/C29H51O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,26-27,31H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/f/h34-35H

InChI_3D 1S/C29H51O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,26-27,31H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/b10-9-,20-18+/t26-,27-/m1/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,1,25,2,11,12,5,26,27,28,29,6,7,30,34,31,32,33,35,36,37,39,38,40/E:(34,35,36)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,1,25,2,11,12,5,26,27,28,29,6,7,30,34,31,32,35,36,33,37,39,38,40/E:(34,35)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;s17;;;s2s25;s26s27;d5;d6;d7;;s28;;;s6s26;s7s29;s27;d33s35s36s39;s1;s2;s3;s4;s5;s8;s8;s8;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;s29;s34;s35;s36;/rC:;-.5,-.866,0;-5.1603,-12.0622,0;-6.0263,-11.5622,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-12.9545,-15.5622,0;-4.2942,-11.5622,0;-6.8923,-12.0622,0;.9019,-8.5622,0;1.5,-4.3301,0;-12.0885,-15.0622,0;-3.4282,-11.0622,0;-7.7583,-12.5622,0;.0359,-9.0622,0;1,-3.4641,0;-11.2224,-14.5622,0;-2.5622,-10.5622,0;-8.6244,-13.0622,0;-.8301,-9.5622,0;-10.3564,-14.0622,0;-1.6962,-10.0622,0;-9.4904,-13.5622,0;.5,-2.5981,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;-.866,-2.2321,0;6.5981,-5.4282,0;5.5981,-3.6962,0;1.7679,-7.0622,0;3,-5.1962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-5.1603,-12.5622,0;-6.0263,-11.0622,0;-.25,1.299,0;-12.7045,-15.9952,0;-13.2045,-15.1292,0;-13.3875,-15.8122,0;-4.5442,-11.1292,0;-4.0442,-11.9952,0;-6.6423,-12.4952,0;-7.1423,-11.6292,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-12.3385,-14.6292,0;-11.8385,-15.4952,0;-3.6782,-10.6292,0;-3.1782,-11.4952,0;-7.5083,-12.9952,0;-8.0083,-12.1292,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-11.4724,-14.1292,0;-10.9724,-14.9952,0;-2.8122,-10.1292,0;-2.3122,-10.9952,0;-8.3744,-13.4952,0;-8.8744,-12.6292,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-10.6064,-13.6292,0;-10.1064,-14.4952,0;-1.9462,-9.6292,0;-1.4462,-10.4952,0;-9.2404,-13.9952,0;-9.7404,-13.1292,0;.067,-2.8481,0;.933,-2.3481,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;-1.299,-1.9821,0;7.0981,-5.4282,0;5.0981,-3.6962,0;

Duplicates ChEBI187312_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187312_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187312_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187312_s0.sdf

Formula	C₂₉H₅₁O₁₀P
MW	590.69
InChIKey	OABJQCLPCSATJL-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	32
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.12
logP	5.8745
PSA	166.47
MR	156.573
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.28743
PM7_Total_Energy_ev	-7383.68034
PM7_Electronic_Energy_ev	-79617.20612
PM7_Dipole_Debye	6.01845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	571.16
PM7_COSMO_Volue_cubic_ang	772.83
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.8197534999453135
OPENEYE_Name	[(2~{R})-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)COP(=O)(O)O
InChI	1/C29H51O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,26-27,31H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/f/h34-35H
InChI_3D	1S/C29H51O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)37-24-27(25-38-40(34,35)36)39-29(33)22-17-19-26(31)20-18-23-30/h9-10,18,20,23,26-27,31H,2-8,11-17,19,21-22,24-25H2,1H3,(H2,34,35,36)/b10-9-,20-18+/t26-,27-/m1/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,1,25,2,11,12,5,26,27,28,29,6,7,30,34,31,32,33,35,36,37,39,38,40/E:(34,35,36)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,1,25,2,11,12,5,26,27,28,29,6,7,30,34,31,32,35,36,33,37,39,38,40/E:(34,35)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;s17;;;s2s25;s26s27;d5;d6;d7;;s28;;;s6s26;s7s29;s27;d33s35s36s39;s1;s2;s3;s4;s5;s8;s8;s8;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;s29;s34;s35;s36;/rC:;-.5,-.866,0;-5.1603,-12.0622,0;-6.0263,-11.5622,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-12.9545,-15.5622,0;-4.2942,-11.5622,0;-6.8923,-12.0622,0;.9019,-8.5622,0;1.5,-4.3301,0;-12.0885,-15.0622,0;-3.4282,-11.0622,0;-7.7583,-12.5622,0;.0359,-9.0622,0;1,-3.4641,0;-11.2224,-14.5622,0;-2.5622,-10.5622,0;-8.6244,-13.0622,0;-.8301,-9.5622,0;-10.3564,-14.0622,0;-1.6962,-10.0622,0;-9.4904,-13.5622,0;.5,-2.5981,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;-.866,-2.2321,0;6.5981,-5.4282,0;5.5981,-3.6962,0;1.7679,-7.0622,0;3,-5.1962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-5.1603,-12.5622,0;-6.0263,-11.0622,0;-.25,1.299,0;-12.7045,-15.9952,0;-13.2045,-15.1292,0;-13.3875,-15.8122,0;-4.5442,-11.1292,0;-4.0442,-11.9952,0;-6.6423,-12.4952,0;-7.1423,-11.6292,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-12.3385,-14.6292,0;-11.8385,-15.4952,0;-3.6782,-10.6292,0;-3.1782,-11.4952,0;-7.5083,-12.9952,0;-8.0083,-12.1292,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-11.4724,-14.1292,0;-10.9724,-14.9952,0;-2.8122,-10.1292,0;-2.3122,-10.9952,0;-8.3744,-13.4952,0;-8.8744,-12.6292,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-10.6064,-13.6292,0;-10.1064,-14.4952,0;-1.9462,-9.6292,0;-1.4462,-10.4952,0;-9.2404,-13.9952,0;-9.7404,-13.1292,0;.067,-2.8481,0;.933,-2.3481,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;-1.299,-1.9821,0;7.0981,-5.4282,0;5.0981,-3.6962,0;
Duplicates	ChEBI187312_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187312_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187312_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187312_s0.sdf