CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15668_t0 (5071)

Formula C₇H₆O₇

MW 202.12

InChIKey ODTDYYZJDQGKQT-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 -271.72608

PM7_Total_Energy_ev -3007.92139

PM7_Electronic_Energy_ev -14684.47167

PM7_Dipole_Debye 1.14899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev -1.68

PM7_COSMO_Area_square_ang 204.86

PM7_COSMO_Volue_cubic_ang 211.5

PM7_Electron_Affinity_ev 1.68

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -6.194

PM7_Electronigativity_ev 6.194

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 4.249627381479841

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

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

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

InChI 1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(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/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,12,10,13,11,14/E:(9,10)(11,12)(13,14)/F:7,1,2,3,4,5,6,8,12,9,13,10,14,11/rA:20nCCCCCCCOOOOOOOHHHHHH/rB:w1;;s1;s2;s3;s2s3;d3;d4;d5;d6;s4;s5;s6;s1;s7;s7;s12;s13;s14;/rC:;-.5,-.866,0;-2.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3,0,0;-1.5,-.866,0;-3,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,.866,0;0,1.7321,0;1,-1.7321,0;-4,0,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,2.1651,0;1.25,-2.1651,0;-4.25,.433,0;

Duplicates ChEBI15668_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t0.sdf

Formula	C₇H₆O₇
MW	202.12
InChIKey	ODTDYYZJDQGKQT-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	-271.72608
PM7_Total_Energy_ev	-3007.92139
PM7_Electronic_Energy_ev	-14684.47167
PM7_Dipole_Debye	1.14899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	-1.68
PM7_COSMO_Area_square_ang	204.86
PM7_COSMO_Volue_cubic_ang	211.5
PM7_Electron_Affinity_ev	1.68
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-6.194
PM7_Electronigativity_ev	6.194
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	4.249627381479841
OPENEYE_Name	(~{E})-4-oxobut-1-ene-1,2,4-tricarboxylic acid
SMILES	C(=C(C(=O)O)CC(=O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=C(/C(=O)O)CC(=O)C(=O)O
InChI	1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(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/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,12,10,13,11,14/E:(9,10)(11,12)(13,14)/F:7,1,2,3,4,5,6,8,12,9,13,10,14,11/rA:20nCCCCCCCOOOOOOOHHHHHH/rB:w1;;s1;s2;s3;s2s3;d3;d4;d5;d6;s4;s5;s6;s1;s7;s7;s12;s13;s14;/rC:;-.5,-.866,0;-2.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3,0,0;-1.5,-.866,0;-3,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,.866,0;0,1.7321,0;1,-1.7321,0;-4,0,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,2.1651,0;1.25,-2.1651,0;-4.25,.433,0;
Duplicates	ChEBI15668_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15668_t0.sdf