CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16321_t0 (5559)

Formula C₇H₆O₇

MW 202.12

InChIKey QWLUKZXOQAQUFQ-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -0.3915

PSA 132.13

MR 41.7022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.76748

PM7_Total_Energy_ev -3007.56892

PM7_Electronic_Energy_ev -14557.77373

PM7_Dipole_Debye 3.46299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 205.43

PM7_COSMO_Volue_cubic_ang 208.69

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -6.0415

PM7_Electronigativity_ev 6.0415

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 4.382245437627566

OPENEYE_Name (1~{Z},3~{Z})-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

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

Canonical_SMILES OC(=O)/C=C(C(=O)O)/C=C(/C(=O)O)O

InChI 1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-

AuxInfo 1/1/N:2,1,3,4,5,6,7,11,8,12,9,13,10,14/E:(9,10)(11,12)(13,14)/F:2,1,3,4,5,6,7,11,12,8,13,9,14,10/rA:20nCCCCCCCOOOOOOOHHHHHH/rB:;w1s2;w2;s1;s3;s4;d5;d6;d7;s4;s5;s6;s7;s1;s2;s11;s12;s13;s14;/rC:;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;-.5,.866,0;-1.5,-.866,0;1.5,-2.5981,0;-1.5,.866,0;-2,0,0;2.5,-2.5981,0;1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;1,-3.4641,0;.5,0,0;-.25,-2.1651,0;2,-.866,0;-.25,2.1651,0;-2.5,-1.7321,0;1.25,-3.8971,0;

Duplicates ChEBI16321_t0;ChEBI17424_t0;ChEBI61493_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16321_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16321_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16321_t0.sdf

Formula	C₇H₆O₇
MW	202.12
InChIKey	QWLUKZXOQAQUFQ-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-0.3915
PSA	132.13
MR	41.7022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.76748
PM7_Total_Energy_ev	-3007.56892
PM7_Electronic_Energy_ev	-14557.77373
PM7_Dipole_Debye	3.46299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	205.43
PM7_COSMO_Volue_cubic_ang	208.69
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-6.0415
PM7_Electronigativity_ev	6.0415
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	4.382245437627566
OPENEYE_Name	(1~{Z},3~{Z})-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
SMILES	C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=C(C(=O)O)/C=C(/C(=O)O)O
InChI	1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-
AuxInfo	1/1/N:2,1,3,4,5,6,7,11,8,12,9,13,10,14/E:(9,10)(11,12)(13,14)/F:2,1,3,4,5,6,7,11,12,8,13,9,14,10/rA:20nCCCCCCCOOOOOOOHHHHHH/rB:;w1s2;w2;s1;s3;s4;d5;d6;d7;s4;s5;s6;s7;s1;s2;s11;s12;s13;s14;/rC:;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;-.5,.866,0;-1.5,-.866,0;1.5,-2.5981,0;-1.5,.866,0;-2,0,0;2.5,-2.5981,0;1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;1,-3.4641,0;.5,0,0;-.25,-2.1651,0;2,-.866,0;-.25,2.1651,0;-2.5,-1.7321,0;1.25,-3.8971,0;
Duplicates	ChEBI16321_t0;ChEBI17424_t0;ChEBI61493_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16321_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16321_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16321_t0.sdf