CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15924_s0 (5272)

Formula C₈H₈O₇

MW 216.15

InChIKey WHGVLEMQINVDLH-TUSFSZEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -0.6282

PSA 128.97

MR 45.6114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.58443

PM7_Total_Energy_ev -3157.7445

PM7_Electronic_Energy_ev -16285.40964

PM7_Dipole_Debye 4.57551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.579

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 221.94

PM7_COSMO_Volue_cubic_ang 232.77

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 10.579

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -6.0195

PM7_Electronigativity_ev 6.0195

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 3.9735037010637133

OPENEYE_Name (~{Z},2~{R})-5-oxopent-3-ene-1,2,5-tricarboxylic acid

SMILES C(=CC(C(=O)O)CC(=O)O)C(=O)C(=O)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)/C=CC(=O)C(=O)O

InChI 1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1-/t4-/m0/s1

AuxInfo 1/1/N:2,1,7,8,3,5,6,4,9,11,14,12,15,10,13/E:(10,11)(12,13)(14,15)/F:2,1,7,8,3,5,6,4,9,14,11,15,12,13,10/rA:23cCCCCCCCCOOOOOOOHHHHHHHH/rB:w1;s1;s3;;;s5;s2s6s7;d3;d4;d5;d6;s4;s5;s6;s1;s2;s7;s7;s8;s13;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1,-3.4641,0;-.866,-2.2321,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;1,1.7321,0;2,-3.4641,0;-.866,-3.2321,0;-.5,2.5981,0;.5,-4.3301,0;-1.7321,-1.7321,0;.5,0,0;-1,-.866,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-.25,3.0311,0;.75,-4.7631,0;-2.1651,-1.9821,0;

Duplicates ChEBI15924_s0;ChEBI47963_s0;ChEBI87509

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15924_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15924_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15924_s0.sdf

Formula	C₈H₈O₇
MW	216.15
InChIKey	WHGVLEMQINVDLH-TUSFSZEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-0.6282
PSA	128.97
MR	45.6114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.58443
PM7_Total_Energy_ev	-3157.7445
PM7_Electronic_Energy_ev	-16285.40964
PM7_Dipole_Debye	4.57551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.579
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	221.94
PM7_COSMO_Volue_cubic_ang	232.77
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	10.579
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-6.0195
PM7_Electronigativity_ev	6.0195
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	3.9735037010637133
OPENEYE_Name	(~{Z},2~{R})-5-oxopent-3-ene-1,2,5-tricarboxylic acid
SMILES	C(=CC(C(=O)O)CC(=O)O)C(=O)C(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)/C=CC(=O)C(=O)O
InChI	1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1-/t4-/m0/s1
AuxInfo	1/1/N:2,1,7,8,3,5,6,4,9,11,14,12,15,10,13/E:(10,11)(12,13)(14,15)/F:2,1,7,8,3,5,6,4,9,14,11,15,12,13,10/rA:23cCCCCCCCCOOOOOOOHHHHHHHH/rB:w1;s1;s3;;;s5;s2s6s7;d3;d4;d5;d6;s4;s5;s6;s1;s2;s7;s7;s8;s13;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1,-3.4641,0;-.866,-2.2321,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;1,1.7321,0;2,-3.4641,0;-.866,-3.2321,0;-.5,2.5981,0;.5,-4.3301,0;-1.7321,-1.7321,0;.5,0,0;-1,-.866,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-.25,3.0311,0;.75,-4.7631,0;-2.1651,-1.9821,0;
Duplicates	ChEBI15924_s0;ChEBI47963_s0;ChEBI87509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15924_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15924_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15924_s0.sdf