CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186009_s0 (100586)

Formula C₂₃H₄₃O₉P

MW 494.56

InChIKey OKVQRJRGNXWGCR-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 27

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.8007

PSA 152.56

MR 128.493

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.99412

PM7_Total_Energy_ev -6242.20613

PM7_Electronic_Energy_ev -58437.6675

PM7_Dipole_Debye 2.9142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 485.73

PM7_COSMO_Volue_cubic_ang 637.01

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 2.879669329696025

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O

InChI 1/C23H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h5-6,8-9,21-22,24-26H,2-4,7,10-20H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h5-6,8-9,21-22,24-26H,2-4,7,10-20H2,1H3,(H,28,29)/b6-5-,9-8-/t21-,22+/m0/s1

AuxInfo 1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,21,22,23,5,26,27,28,24,25,29,30,31,32,33/E:(28,29)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,21,22,23,5,26,27,28,24,29,25,30,31,32,33/rA:76cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;;;;;s18s20;s19s21;d5;;s18;s22;s23;;s5s19;s20;s21;d25s29s31s32;s1;s2;s3;s4;s6;s6;s6;s7;s7;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;s23;s26;s27;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-11.4641,11.8564,0;-6,10.3923,0;-9.732,12.8564,0;-7,12.1244,0;-10.5981,12.3564,0;-6.5,11.2583,0;-4,10.3923,0;-8.5,14.7224,0;-12.3301,11.3564,0;-11.0981,13.2224,0;-7.366,10.7583,0;-7.134,14.3564,0;-5.5,9.5263,0;-8.866,13.3564,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-5.567,10.6423,0;-6.433,10.1423,0;-9.982,13.2894,0;-9.482,12.4234,0;-7.433,11.8744,0;-6.567,12.3744,0;-10.3481,11.9234,0;-6.067,11.5083,0;-12.3301,10.8564,0;-11.5981,13.2224,0;-7.366,10.2583,0;-7.134,14.8564,0;

Duplicates ChEBI186009_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186009_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186009_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186009_s0.sdf

Formula	C₂₃H₄₃O₉P
MW	494.56
InChIKey	OKVQRJRGNXWGCR-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	27
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.8007
PSA	152.56
MR	128.493
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.99412
PM7_Total_Energy_ev	-6242.20613
PM7_Electronic_Energy_ev	-58437.6675
PM7_Dipole_Debye	2.9142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	485.73
PM7_COSMO_Volue_cubic_ang	637.01
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	2.879669329696025
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C23H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h5-6,8-9,21-22,24-26H,2-4,7,10-20H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h5-6,8-9,21-22,24-26H,2-4,7,10-20H2,1H3,(H,28,29)/b6-5-,9-8-/t21-,22+/m0/s1
AuxInfo	1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,21,22,23,5,26,27,28,24,25,29,30,31,32,33/E:(28,29)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,21,22,23,5,26,27,28,24,29,25,30,31,32,33/rA:76cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;;;;;s18s20;s19s21;d5;;s18;s22;s23;;s5s19;s20;s21;d25s29s31s32;s1;s2;s3;s4;s6;s6;s6;s7;s7;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;s23;s26;s27;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-11.4641,11.8564,0;-6,10.3923,0;-9.732,12.8564,0;-7,12.1244,0;-10.5981,12.3564,0;-6.5,11.2583,0;-4,10.3923,0;-8.5,14.7224,0;-12.3301,11.3564,0;-11.0981,13.2224,0;-7.366,10.7583,0;-7.134,14.3564,0;-5.5,9.5263,0;-8.866,13.3564,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-5.567,10.6423,0;-6.433,10.1423,0;-9.982,13.2894,0;-9.482,12.4234,0;-7.433,11.8744,0;-6.567,12.3744,0;-10.3481,11.9234,0;-6.067,11.5083,0;-12.3301,10.8564,0;-11.5981,13.2224,0;-7.366,10.2583,0;-7.134,14.8564,0;
Duplicates	ChEBI186009_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186009_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186009_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186009_s0.sdf