CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30761 (8927)

Formula C₇H₆NO₂

MW 136.13

InChIKey XFDUHJPVQKIXHO-LXLHIBQWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.5482

PSA 63.32

MR 37.8057

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.4882

PM7_Total_Energy_ev -1719.21935

PM7_Electronic_Energy_ev -7596.24226

PM7_Dipole_Debye 12.2071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.758

PM7_LUMO_Energy_ev 3.664

PM7_COSMO_Area_square_ang 163.58

PM7_COSMO_Volue_cubic_ang 157.85

PM7_Electron_Affinity_ev -3.664

PM7_Ionization_Energy_ev 4.758

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -0.547

PM7_Electronigativity_ev 0.547

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 0.03552707195440513

OPENEYE_Name 3-aminobenzoate

SMILES c1cc(cc(c1)N)C(=O)[O-]

Canonical_SMILES Nc1cccc(c1)C(=O)O

InChI 1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1

InChI_3D 1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:m/E:m/rA:16nCCCCCCCNO-OHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;/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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI30761

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30761.sdf

Formula	C₇H₆NO₂
MW	136.13
InChIKey	XFDUHJPVQKIXHO-LXLHIBQWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.5482
PSA	63.32
MR	37.8057
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.4882
PM7_Total_Energy_ev	-1719.21935
PM7_Electronic_Energy_ev	-7596.24226
PM7_Dipole_Debye	12.2071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.758
PM7_LUMO_Energy_ev	3.664
PM7_COSMO_Area_square_ang	163.58
PM7_COSMO_Volue_cubic_ang	157.85
PM7_Electron_Affinity_ev	-3.664
PM7_Ionization_Energy_ev	4.758
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-0.547
PM7_Electronigativity_ev	0.547
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	0.03552707195440513
OPENEYE_Name	3-aminobenzoate
SMILES	c1cc(cc(c1)N)C(=O)[O-]
Canonical_SMILES	Nc1cccc(c1)C(=O)O
InChI	1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1
InChI_3D	1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:m/E:m/rA:16nCCCCCCCNO-OHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;/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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI30761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30761.sdf