CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185209_s0 (99864)

Formula C₂₉H₅₁O₁₁P

MW 606.69

InChIKey PCXXXAFJPGXNHD-JWQCZDHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.46

logP 5.7602

PSA 186.7

MR 158.145

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -609.03504

PM7_Total_Energy_ev -7679.40848

PM7_Electronic_Energy_ev -83091.93447

PM7_Dipole_Debye 5.52938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 561.38

PM7_COSMO_Volue_cubic_ang 803.07

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 2.9953960293780124

OPENEYE_Name (~{E},4~{R})-4-hydroxy-8-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-8-oxo-oct-2-enoic acid

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

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

InChI 1/C29H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(33)38-23-26(24-39-41(35,36)37)40-29(34)20-17-18-25(30)21-22-27(31)32/h9-10,21-22,25-26,30H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/f/h31,35-36H

InChI_3D 1S/C29H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(33)38-23-26(24-39-41(35,36)37)40-29(34)20-17-18-25(30)21-22-27(31)32/h9-10,21-22,25-26,30H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-,22-21+/t25-,26-/m1/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,5,6,7,35,30,34,31,32,33,36,37,38,40,39,41/E:(31,32)(35,36,37)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,5,6,7,35,34,30,31,32,36,37,33,38,40,39,41/E:(35,36)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s5;s28;;;s6s26;s7s29;s27;d33s36s37s40;s1;s2;s3;s4;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;s37;/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;0,1.7321,0;-.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;-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;-.25,2.1651,0;-1.299,-1.9821,0;7.0981,-5.4282,0;5.0981,-3.6962,0;

Duplicates ChEBI185209_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185209_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185209_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185209_s0.sdf

Formula	C₂₉H₅₁O₁₁P
MW	606.69
InChIKey	PCXXXAFJPGXNHD-JWQCZDHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.46
logP	5.7602
PSA	186.7
MR	158.145
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-609.03504
PM7_Total_Energy_ev	-7679.40848
PM7_Electronic_Energy_ev	-83091.93447
PM7_Dipole_Debye	5.52938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	561.38
PM7_COSMO_Volue_cubic_ang	803.07
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	2.9953960293780124
OPENEYE_Name	(~{E},4~{R})-4-hydroxy-8-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-8-oxo-oct-2-enoic acid
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)COP(=O)(O)O
InChI	1/C29H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(33)38-23-26(24-39-41(35,36)37)40-29(34)20-17-18-25(30)21-22-27(31)32/h9-10,21-22,25-26,30H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/f/h31,35-36H
InChI_3D	1S/C29H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(33)38-23-26(24-39-41(35,36)37)40-29(34)20-17-18-25(30)21-22-27(31)32/h9-10,21-22,25-26,30H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-,22-21+/t25-,26-/m1/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,5,6,7,35,30,34,31,32,33,36,37,38,40,39,41/E:(31,32)(35,36,37)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,5,6,7,35,34,30,31,32,36,37,33,38,40,39,41/E:(35,36)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s5;s28;;;s6s26;s7s29;s27;d33s36s37s40;s1;s2;s3;s4;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;s37;/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;0,1.7321,0;-.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;-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;-.25,2.1651,0;-1.299,-1.9821,0;7.0981,-5.4282,0;5.0981,-3.6962,0;
Duplicates	ChEBI185209_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185209_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185209_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185209_s0.sdf