CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16993_s0 (6060)

Formula C₇H₆O₆

MW 186.12

InChIKey DHCUIDTZCMREHG-CLBBIOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -0.6025

PSA 100.9

MR 38.0416

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.69887

PM7_Total_Energy_ev -2712.1661

PM7_Electronic_Energy_ev -13427.00759

PM7_Dipole_Debye 5.87898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 186.83

PM7_COSMO_Volue_cubic_ang 193.65

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 9.912

PM7_Global_Hardness_ev 4.956

PM7_Global_Softness_ev 0.20177562550443906

PM7_Chemical_Potential_ev -6.206

PM7_Electronigativity_ev 6.206

PM7_Back_Donation_Energy_ev -1.239

PM7_Electrophilicity_ev 3.885637207425343

OPENEYE_Name (2~{R})-2-(carboxymethyl)-5-oxo-furan-2-carboxylic acid

SMILES C1=CC(OC1=O)(C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)C[C@@]1(C=CC(=O)O1)C(=O)O

InChI 1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/f/h8,11H

InChI_3D 1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:1,2,7,5,3,4,6,10,13,8,9,12,11/E:(8,9)(11,12)/F:1,2,7,5,3,4,6,13,10,8,12,9,11/rA:19cCCCCCCCOOOOOOHHHHHH/rB:d1;s1;;;s2s4;s5s6;d3;d4;d5;s3s6;s4;s5;s1;s2;s7;s7;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;2.9108,.2372,0;2.3151,2.6828,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.0136,-.7575,0;3.3151,2.6817,0;.5008,1.5426,0;3.7208,.8236,0;1.8161,3.5493,0;-.2944,-.4041,0;1.2949,-.4049,0;2.247,1.5668,0;1.3815,2.0678,0;4.1772,.6194,0;2.0665,3.9821,0;

Duplicates ChEBI16993_s0;ChEBI49030

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16993_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16993_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16993_s0.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	DHCUIDTZCMREHG-CLBBIOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-0.6025
PSA	100.9
MR	38.0416
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.69887
PM7_Total_Energy_ev	-2712.1661
PM7_Electronic_Energy_ev	-13427.00759
PM7_Dipole_Debye	5.87898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	186.83
PM7_COSMO_Volue_cubic_ang	193.65
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	9.912
PM7_Global_Hardness_ev	4.956
PM7_Global_Softness_ev	0.20177562550443906
PM7_Chemical_Potential_ev	-6.206
PM7_Electronigativity_ev	6.206
PM7_Back_Donation_Energy_ev	-1.239
PM7_Electrophilicity_ev	3.885637207425343
OPENEYE_Name	(2~{R})-2-(carboxymethyl)-5-oxo-furan-2-carboxylic acid
SMILES	C1=CC(OC1=O)(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@]1(C=CC(=O)O1)C(=O)O
InChI	1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/f/h8,11H
InChI_3D	1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:1,2,7,5,3,4,6,10,13,8,9,12,11/E:(8,9)(11,12)/F:1,2,7,5,3,4,6,13,10,8,12,9,11/rA:19cCCCCCCCOOOOOOHHHHHH/rB:d1;s1;;;s2s4;s5s6;d3;d4;d5;s3s6;s4;s5;s1;s2;s7;s7;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;2.9108,.2372,0;2.3151,2.6828,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.0136,-.7575,0;3.3151,2.6817,0;.5008,1.5426,0;3.7208,.8236,0;1.8161,3.5493,0;-.2944,-.4041,0;1.2949,-.4049,0;2.247,1.5668,0;1.3815,2.0678,0;4.1772,.6194,0;2.0665,3.9821,0;
Duplicates	ChEBI16993_s0;ChEBI49030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16993_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16993_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16993_s0.sdf