CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17040_s0 (6097)

Formula C₆H₈O₇

MW 192.13

InChIKey CIOXZGOUEYHNBF-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP -0.9845

PSA 121.13

MR 37.3564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.03953

PM7_Total_Energy_ev -2912.6392

PM7_Electronic_Energy_ev -13971.08461

PM7_Dipole_Debye 1.84025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 204.38

PM7_COSMO_Volue_cubic_ang 203.16

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 11.019

PM7_Global_Hardness_ev 5.5095

PM7_Global_Softness_ev 0.18150467374534895

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.377375

PM7_Electrophilicity_ev 2.6360568336509664

OPENEYE_Name (2~{R})-2-(carboxymethoxy)butanedioic acid

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

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

InChI 1/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m1/s1

AuxInfo 1/1/N:4,5,6,1,2,3,7,10,8,11,9,12,13/E:(7,8)(9,10)(11,12)/F:4,5,6,1,2,3,10,7,11,8,12,9,13/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:;;s1;s2;s3s4;d1;d2;d3;s1;s2;s3;s5s6;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-3.5981,-.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-2.7321,-.7321,0;-1,-1.7321,0;1,0,0;-3.5981,.7679,0;-2.5,-2.5981,0;-.5,.866,0;-4.4641,-.7321,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-.25,1.299,0;-4.8971,-.4821,0;-1.25,-3.8971,0;

Duplicates ChEBI17040_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17040_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17040_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17040_s0.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	CIOXZGOUEYHNBF-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	-0.9845
PSA	121.13
MR	37.3564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.03953
PM7_Total_Energy_ev	-2912.6392
PM7_Electronic_Energy_ev	-13971.08461
PM7_Dipole_Debye	1.84025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	204.38
PM7_COSMO_Volue_cubic_ang	203.16
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	11.019
PM7_Global_Hardness_ev	5.5095
PM7_Global_Softness_ev	0.18150467374534895
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.377375
PM7_Electrophilicity_ev	2.6360568336509664
OPENEYE_Name	(2~{R})-2-(carboxymethoxy)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)OCC(=O)O)O
Canonical_SMILES	OC(=O)CO[C@@H](C(=O)O)CC(=O)O
InChI	1/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m1/s1
AuxInfo	1/1/N:4,5,6,1,2,3,7,10,8,11,9,12,13/E:(7,8)(9,10)(11,12)/F:4,5,6,1,2,3,10,7,11,8,12,9,13/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:;;s1;s2;s3s4;d1;d2;d3;s1;s2;s3;s5s6;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-3.5981,-.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-2.7321,-.7321,0;-1,-1.7321,0;1,0,0;-3.5981,.7679,0;-2.5,-2.5981,0;-.5,.866,0;-4.4641,-.7321,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-.25,1.299,0;-4.8971,-.4821,0;-1.25,-3.8971,0;
Duplicates	ChEBI17040_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17040_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17040_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17040_s0.sdf