CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22211_s0 (7393)

Formula C₆H₆O₆

MW 174.11

InChIKey GTZCVFVGUGFEME-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP -0.4433

PSA 111.9

MR 35.7974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.00117

PM7_Total_Energy_ev -2590.35048

PM7_Electronic_Energy_ev -11853.2185

PM7_Dipole_Debye 2.17126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.273

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 182.7

PM7_COSMO_Volue_cubic_ang 183.89

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 11.273

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -6.454

PM7_Electronigativity_ev 6.454

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 4.321863042124922

OPENEYE_Name (~{E})-prop-1-ene-1,2,3-tricarboxylic acid

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

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

InChI 1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

AuxInfo 1/1/N:1,6,2,3,5,4,7,10,9,12,8,11/E:(7,8)(9,10)(11,12)/F:1,6,2,3,5,4,10,7,12,9,11,8/rA:18nCCCCCCOOOOOOHHHHHH/rB:w1;s1;s2;;s2s5;d3;d4;d5;s3;s4;s5;s1;s6;s6;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;-3,0,0;0,1.7321,0;1,-1.7321,0;-3,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,2.1651,0;1.25,-2.1651,0;-3.5,-1.732,0;

Duplicates ChEBI22211_s0;ChEBI32805;ChEBI32806

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22211_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22211_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22211_s0.sdf

Formula	C₆H₆O₆
MW	174.11
InChIKey	GTZCVFVGUGFEME-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	-0.4433
PSA	111.9
MR	35.7974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.00117
PM7_Total_Energy_ev	-2590.35048
PM7_Electronic_Energy_ev	-11853.2185
PM7_Dipole_Debye	2.17126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.273
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	182.7
PM7_COSMO_Volue_cubic_ang	183.89
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	11.273
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-6.454
PM7_Electronigativity_ev	6.454
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	4.321863042124922
OPENEYE_Name	(~{E})-prop-1-ene-1,2,3-tricarboxylic acid
SMILES	C(=C(C(=O)O)CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C/C(=CC(=O)O)/C(=O)O
InChI	1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
AuxInfo	1/1/N:1,6,2,3,5,4,7,10,9,12,8,11/E:(7,8)(9,10)(11,12)/F:1,6,2,3,5,4,10,7,12,9,11,8/rA:18nCCCCCCOOOOOOHHHHHH/rB:w1;s1;s2;;s2s5;d3;d4;d5;s3;s4;s5;s1;s6;s6;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;-3,0,0;0,1.7321,0;1,-1.7321,0;-3,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,2.1651,0;1.25,-2.1651,0;-3.5,-1.732,0;
Duplicates	ChEBI22211_s0;ChEBI32805;ChEBI32806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22211_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22211_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22211_s0.sdf