CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30868 (8983)

Formula C₉H₇NO₅

MW 209.16

InChIKey WMBQSOHQNOTRPW-TUSFSZEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.4809

PSA 103.7

MR 49.4858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.96903

PM7_Total_Energy_ev -2862.84702

PM7_Electronic_Energy_ev -14575.63814

PM7_Dipole_Debye 3.20725

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 219.4

PM7_COSMO_Volue_cubic_ang 221.43

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.5255

PM7_Electronigativity_ev 5.5255

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.5872576959229234

OPENEYE_Name 3-(oxaloamino)benzoic acid

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

Canonical_SMILES O=C(C(=O)O)Nc1cccc(c1)C(=O)O

InChI 1/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,14,13,15/E:(12,13)(14,15)/F:1,2,3,4,5,6,8,7,9,10,12,14,11,15,13/rA:22nCCCCCCCCCNOOOOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s6s8;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;1.7313,-1.0038,0;-1.7321,3.0104,0;0,5.0104,0;2.5995,.495,0;-1.7321,5.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;3.0322,.2444,0;-1.7321,5.5104,0;

Duplicates ChEBI30868

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30868.sdf

Formula	C₉H₇NO₅
MW	209.16
InChIKey	WMBQSOHQNOTRPW-TUSFSZEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.4809
PSA	103.7
MR	49.4858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.96903
PM7_Total_Energy_ev	-2862.84702
PM7_Electronic_Energy_ev	-14575.63814
PM7_Dipole_Debye	3.20725
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	219.4
PM7_COSMO_Volue_cubic_ang	221.43
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.5255
PM7_Electronigativity_ev	5.5255
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.5872576959229234
OPENEYE_Name	3-(oxaloamino)benzoic acid
SMILES	c1cc(cc(c1)NC(=O)C(=O)O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Nc1cccc(c1)C(=O)O
InChI	1/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,14,13,15/E:(12,13)(14,15)/F:1,2,3,4,5,6,8,7,9,10,12,14,11,15,13/rA:22nCCCCCCCCCNOOOOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s6s8;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;1.7313,-1.0038,0;-1.7321,3.0104,0;0,5.0104,0;2.5995,.495,0;-1.7321,5.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;3.0322,.2444,0;-1.7321,5.5104,0;
Duplicates	ChEBI30868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30868.sdf