CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186617 (101129)

Formula C₂₉H₄₉O₁₁P

MW 604.67

InChIKey VXDWKQOMTIIWSK-JWQCZDHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 32

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 3

XLogP3 0

XLogP 5.48

logP 5.9684

PSA 183.54

MR 157.183

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -596.0134

PM7_Total_Energy_ev -7652.20635

PM7_Electronic_Energy_ev -82668.13513

PM7_Dipole_Debye 0.91763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 563.56

PM7_COSMO_Volue_cubic_ang 794.93

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.4178458083832335

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

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

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

InChI 1/C29H49O11P/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/h9-10,21-22,26H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/f/h31,35-36H

InChI_3D 1S/C29H49O11P/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/h9-10,21-22,26H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-,22-21+/t26-/m1/s1

AuxInfo 1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,12,13,14,1,2,27,28,5,29,6,7,8,30,31,35,32,33,34,36,37,38,40,39,41/E:(31,32)(35,36,37)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,12,13,14,1,2,27,28,5,29,6,7,8,30,35,31,32,33,36,37,34,38,40,39,41/E:(35,36)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;;s27s28;d5;d6;d7;d8;;s6;;;s7s27;s8s29;s28;d34s36s37s40;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;s35;s36;s37;/rC:;-.5,-.866,0;-6.866,-8.768,0;-6,-9.268,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6,-17.268,0;-6.866,-7.768,0;-6,-10.268,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6,-16.268,0;-6.866,-6.768,0;-6,-11.268,0;-2.5,.866,0;-6.866,-2.768,0;-6,-15.268,0;-6.866,-5.768,0;-6,-12.268,0;-6.866,-3.768,0;-6,-14.268,0;-6.866,-4.768,0;-6,-13.268,0;-6,.7321,0;-6,2.732,0;-6,1.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-7,4.732,0;-5,4.7321,0;-6,-.2679,0;-5,1.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.299,-9.018,0;-5.567,-9.018,0;-6.5,-17.268,0;-5.5,-17.268,0;-6,-17.768,0;-6.366,-7.768,0;-7.366,-7.768,0;-6.5,-10.268,0;-5.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-5.5,-16.268,0;-6.5,-16.268,0;-6.366,-6.768,0;-7.366,-6.768,0;-6.5,-11.268,0;-5.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-5.5,-15.268,0;-6.5,-15.268,0;-6.366,-5.768,0;-7.366,-5.768,0;-6.5,-12.268,0;-5.5,-12.268,0;-7.366,-3.768,0;-6.366,-3.7679,0;-5.5,-14.268,0;-6.5,-14.268,0;-6.366,-4.768,0;-7.366,-4.768,0;-6.5,-13.268,0;-5.5,-13.268,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-6.5,1.732,0;-.25,-3.0311,0;-7.25,5.1651,0;-4.75,4.299,0;

Duplicates ChEBI186617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186617.sdf

Formula	C₂₉H₄₉O₁₁P
MW	604.67
InChIKey	VXDWKQOMTIIWSK-JWQCZDHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	32
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	3
XLogP3	0
XLogP	5.48
logP	5.9684
PSA	183.54
MR	157.183
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-596.0134
PM7_Total_Energy_ev	-7652.20635
PM7_Electronic_Energy_ev	-82668.13513
PM7_Dipole_Debye	0.91763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	563.56
PM7_COSMO_Volue_cubic_ang	794.93
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.4178458083832335
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-4,8-dioxo-oct-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)COP(=O)(O)O
InChI	1/C29H49O11P/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/h9-10,21-22,26H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/f/h31,35-36H
InChI_3D	1S/C29H49O11P/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/h9-10,21-22,26H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-,22-21+/t26-/m1/s1
AuxInfo	1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,12,13,14,1,2,27,28,5,29,6,7,8,30,31,35,32,33,34,36,37,38,40,39,41/E:(31,32)(35,36,37)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,12,13,14,1,2,27,28,5,29,6,7,8,30,35,31,32,33,36,37,34,38,40,39,41/E:(35,36)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;;s27s28;d5;d6;d7;d8;;s6;;;s7s27;s8s29;s28;d34s36s37s40;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;s35;s36;s37;/rC:;-.5,-.866,0;-6.866,-8.768,0;-6,-9.268,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6,-17.268,0;-6.866,-7.768,0;-6,-10.268,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6,-16.268,0;-6.866,-6.768,0;-6,-11.268,0;-2.5,.866,0;-6.866,-2.768,0;-6,-15.268,0;-6.866,-5.768,0;-6,-12.268,0;-6.866,-3.768,0;-6,-14.268,0;-6.866,-4.768,0;-6,-13.268,0;-6,.7321,0;-6,2.732,0;-6,1.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-7,4.732,0;-5,4.7321,0;-6,-.2679,0;-5,1.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.299,-9.018,0;-5.567,-9.018,0;-6.5,-17.268,0;-5.5,-17.268,0;-6,-17.768,0;-6.366,-7.768,0;-7.366,-7.768,0;-6.5,-10.268,0;-5.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-5.5,-16.268,0;-6.5,-16.268,0;-6.366,-6.768,0;-7.366,-6.768,0;-6.5,-11.268,0;-5.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-5.5,-15.268,0;-6.5,-15.268,0;-6.366,-5.768,0;-7.366,-5.768,0;-6.5,-12.268,0;-5.5,-12.268,0;-7.366,-3.768,0;-6.366,-3.7679,0;-5.5,-14.268,0;-6.5,-14.268,0;-6.366,-4.768,0;-7.366,-4.768,0;-6.5,-13.268,0;-5.5,-13.268,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-6.5,1.732,0;-.25,-3.0311,0;-7.25,5.1651,0;-4.75,4.299,0;
Duplicates	ChEBI186617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186617.sdf