CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30876 (8985)

Formula C₉H₆O₅

MW 194.14

InChIKey WVPYGTHKWYSUNM-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.6521

PSA 91.67

MR 45.3676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.76108

PM7_Total_Energy_ev -2662.8068

PM7_Electronic_Energy_ev -13145.60208

PM7_Dipole_Debye 3.22027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 206.28

PM7_COSMO_Volue_cubic_ang 209.24

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev -6.1175

PM7_Electronigativity_ev 6.1175

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 4.045379553561777

OPENEYE_Name 3-oxalobenzoic acid

SMILES c1cc(cc(c1)C(=O)O)C(=O)C(=O)O

Canonical_SMILES O=C(c1cccc(c1)C(=O)O)C(=O)O

InChI 1/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(11,12)(13,14)/F:1,2,3,4,5,6,7,8,9,10,13,11,14,12/rA:20nCCCCCCCCCOOOOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;d8;d9;s8;s9;s1;s2;s3;s4;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;2.601,1.495,0;-.866,3.5104,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;3.8982,.2431,0;

Duplicates ChEBI30876

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30876.sdf

Formula	C₉H₆O₅
MW	194.14
InChIKey	WVPYGTHKWYSUNM-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.6521
PSA	91.67
MR	45.3676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.76108
PM7_Total_Energy_ev	-2662.8068
PM7_Electronic_Energy_ev	-13145.60208
PM7_Dipole_Debye	3.22027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	206.28
PM7_COSMO_Volue_cubic_ang	209.24
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	-6.1175
PM7_Electronigativity_ev	6.1175
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	4.045379553561777
OPENEYE_Name	3-oxalobenzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C(=O)C(=O)O
Canonical_SMILES	O=C(c1cccc(c1)C(=O)O)C(=O)O
InChI	1/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(11,12)(13,14)/F:1,2,3,4,5,6,7,8,9,10,13,11,14,12/rA:20nCCCCCCCCCOOOOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;d8;d9;s8;s9;s1;s2;s3;s4;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;2.601,1.495,0;-.866,3.5104,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;3.8982,.2431,0;
Duplicates	ChEBI30876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30876.sdf