CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17836 (6662)

Formula C₇H₆NO₂

MW 136.13

InChIKey ALYNCZNDIQEVRV-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 -92.85439

PM7_Total_Energy_ev -1719.23768

PM7_Electronic_Energy_ev -7562.28

PM7_Dipole_Debye 13.63048

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.671

PM7_LUMO_Energy_ev 3.708

PM7_COSMO_Area_square_ang 163.43

PM7_COSMO_Volue_cubic_ang 158.61

PM7_Electron_Affinity_ev -3.708

PM7_Ionization_Energy_ev 4.671

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -0.4815

PM7_Electronigativity_ev 0.4815

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 0.027669441460794843

OPENEYE_Name 4-aminobenzoate

SMILES c1cc(ccc1C(=O)[O-])N

Canonical_SMILES OC(=O)c1ccc(cc1)N

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:16nCCCCCCCNO-OHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI17836;ChEBI194473_p7;ChEBI194474_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17836.sdf

Formula	C₇H₆NO₂
MW	136.13
InChIKey	ALYNCZNDIQEVRV-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	-92.85439
PM7_Total_Energy_ev	-1719.23768
PM7_Electronic_Energy_ev	-7562.28
PM7_Dipole_Debye	13.63048
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.671
PM7_LUMO_Energy_ev	3.708
PM7_COSMO_Area_square_ang	163.43
PM7_COSMO_Volue_cubic_ang	158.61
PM7_Electron_Affinity_ev	-3.708
PM7_Ionization_Energy_ev	4.671
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-0.4815
PM7_Electronigativity_ev	0.4815
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	0.027669441460794843
OPENEYE_Name	4-aminobenzoate
SMILES	c1cc(ccc1C(=O)[O-])N
Canonical_SMILES	OC(=O)c1ccc(cc1)N
InChI	1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1
InChI_3D	1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:16nCCCCCCCNO-OHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI17836;ChEBI194473_p7;ChEBI194474_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17836.sdf