CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02190_t0 (2444)

Formula C₆H₆O₇

MW 190.11

InChIKey UFSCUAXLTRFIDC-IYIPOIQJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 1

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 -2.95

logP -1.1844

PSA 128.97

MR 36.4714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.32166

PM7_Total_Energy_ev -2885.68751

PM7_Electronic_Energy_ev -13812.08128

PM7_Dipole_Debye 1.97711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 191.39

PM7_COSMO_Volue_cubic_ang 195.75

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 9.818

PM7_Global_Hardness_ev 4.909

PM7_Global_Softness_ev 0.20370747606437156

PM7_Chemical_Potential_ev -6.031

PM7_Electronigativity_ev 6.031

PM7_Back_Donation_Energy_ev -1.22725

PM7_Electrophilicity_ev 3.7047220411489103

OPENEYE_Name (2~{S})-1-oxopropane-1,2,3-tricarboxylic acid

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

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

InChI 1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H

InChI_3D 1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1

AuxInfo 1/1/N:5,6,3,1,4,2,9,12,7,10,13,8,11/E:(7,8)(10,11)(12,13)/F:5,6,3,1,4,2,12,9,7,13,10,11,8/rA:19cCCCCCCOOOOOOOHHHHHH/rB:s1;;;s3;s1s4s5;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s11;s12;s13;/rC:;-.5,-.866,0;1.2321,1.866,0;-1,1.7321,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;1.2321,2.866,0;-2,1.7321,0;0,-1.7321,0;2.0981,1.366,0;-.5,2.5981,0;.116,1.799,0;.616,.933,0;-.933,.616,0;-.25,-2.1651,0;2.5311,1.616,0;-.75,3.0311,0;

Duplicates DB02190_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t0.sdf

Formula	C₆H₆O₇
MW	190.11
InChIKey	UFSCUAXLTRFIDC-IYIPOIQJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	1
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	-2.95
logP	-1.1844
PSA	128.97
MR	36.4714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.32166
PM7_Total_Energy_ev	-2885.68751
PM7_Electronic_Energy_ev	-13812.08128
PM7_Dipole_Debye	1.97711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	191.39
PM7_COSMO_Volue_cubic_ang	195.75
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	9.818
PM7_Global_Hardness_ev	4.909
PM7_Global_Softness_ev	0.20370747606437156
PM7_Chemical_Potential_ev	-6.031
PM7_Electronigativity_ev	6.031
PM7_Back_Donation_Energy_ev	-1.22725
PM7_Electrophilicity_ev	3.7047220411489103
OPENEYE_Name	(2~{S})-1-oxopropane-1,2,3-tricarboxylic acid
SMILES	C(=O)(C(=O)O)C(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)C(=O)O)C(=O)O
InChI	1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H
InChI_3D	1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1
AuxInfo	1/1/N:5,6,3,1,4,2,9,12,7,10,13,8,11/E:(7,8)(10,11)(12,13)/F:5,6,3,1,4,2,12,9,7,13,10,11,8/rA:19cCCCCCCOOOOOOOHHHHHH/rB:s1;;;s3;s1s4s5;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s11;s12;s13;/rC:;-.5,-.866,0;1.2321,1.866,0;-1,1.7321,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;1.2321,2.866,0;-2,1.7321,0;0,-1.7321,0;2.0981,1.366,0;-.5,2.5981,0;.116,1.799,0;.616,.933,0;-.933,.616,0;-.25,-2.1651,0;2.5311,1.616,0;-.75,3.0311,0;
Duplicates	DB02190_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t0.sdf