CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1794 (398)

Formula C₇H₆O₇

MW 202.12

InChIKey POTZSFVTPSBXLW-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 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 -2.73

logP -0.8742

PSA 128.97

MR 40.8044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.80792

PM7_Total_Energy_ev -3007.80374

PM7_Electronic_Energy_ev -14579.65626

PM7_Dipole_Debye 2.77137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev -1.746

PM7_COSMO_Area_square_ang 207.09

PM7_COSMO_Volue_cubic_ang 211.19

PM7_Electron_Affinity_ev 1.746

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -6.3155

PM7_Electronigativity_ev 6.3155

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 4.364322163256373

OPENEYE_Name (~{Z})-4-oxobut-2-ene-1,2,4-tricarboxylic acid

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

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

InChI 1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(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/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-

AuxInfo 1/1/N:1,7,2,3,6,4,5,8,11,14,9,12,10,13/E:(9,10)(11,12)(13,14)/F:1,7,2,3,6,4,5,8,14,11,12,9,13,10/rA:20nCCCCCCCOOOOOOOHHHHHH/rB:w1;s1;s2;s3;;s2s6;d3;d4;d5;d6;s4;s5;s6;s1;s7;s7;s12;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-2.5,-.866,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;1,1.7321,0;-3,0,0;1,-1.7321,0;-.5,2.5981,0;-3,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;1.25,-2.1651,0;-.25,3.0311,0;-3.5,-1.732,0;

Duplicates ChEBI1794

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1794.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1794.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1794.sdf

Formula	C₇H₆O₇
MW	202.12
InChIKey	POTZSFVTPSBXLW-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	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	-2.73
logP	-0.8742
PSA	128.97
MR	40.8044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.80792
PM7_Total_Energy_ev	-3007.80374
PM7_Electronic_Energy_ev	-14579.65626
PM7_Dipole_Debye	2.77137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	-1.746
PM7_COSMO_Area_square_ang	207.09
PM7_COSMO_Volue_cubic_ang	211.19
PM7_Electron_Affinity_ev	1.746
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-6.3155
PM7_Electronigativity_ev	6.3155
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	4.364322163256373
OPENEYE_Name	(~{Z})-4-oxobut-2-ene-1,2,4-tricarboxylic acid
SMILES	C(=C(C(=O)O)CC(=O)O)C(=O)C(=O)O
Canonical_SMILES	OC(=O)C/C(=C/C(=O)C(=O)O)/C(=O)O
InChI	1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(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/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-
AuxInfo	1/1/N:1,7,2,3,6,4,5,8,11,14,9,12,10,13/E:(9,10)(11,12)(13,14)/F:1,7,2,3,6,4,5,8,14,11,12,9,13,10/rA:20nCCCCCCCOOOOOOOHHHHHH/rB:w1;s1;s2;s3;;s2s6;d3;d4;d5;d6;s4;s5;s6;s1;s7;s7;s12;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-2.5,-.866,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;1,1.7321,0;-3,0,0;1,-1.7321,0;-.5,2.5981,0;-3,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;1.25,-2.1651,0;-.25,3.0311,0;-3.5,-1.732,0;
Duplicates	ChEBI1794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1794.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1794.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1794.sdf