CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16567 (5730)

Formula C₇H₆NO₂

MW 136.13

InChIKey RWZYAGGXGHYGMB-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 1.25

logP 1.5482

PSA 63.32

MR 37.8057

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.0871

PM7_Total_Energy_ev -1719.46338

PM7_Electronic_Energy_ev -7738.45809

PM7_Dipole_Debye 9.33861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.804

PM7_LUMO_Energy_ev 3.676

PM7_COSMO_Area_square_ang 159.81

PM7_COSMO_Volue_cubic_ang 155.63

PM7_Electron_Affinity_ev -3.676

PM7_Ionization_Energy_ev 4.804

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -0.564

PM7_Electronigativity_ev 0.564

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 0.037511320754716984

OPENEYE_Name 2-aminobenzoate

SMILES c1ccc(c(c1)C(=O)[O-])N

Canonical_SMILES OC(=O)c1ccccc1N

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

InChI_3D 1S/C7H7NO2/c8-6-4-2-1-3-5(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;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI16567

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16567.sdf

Formula	C₇H₆NO₂
MW	136.13
InChIKey	RWZYAGGXGHYGMB-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	1.25
logP	1.5482
PSA	63.32
MR	37.8057
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.0871
PM7_Total_Energy_ev	-1719.46338
PM7_Electronic_Energy_ev	-7738.45809
PM7_Dipole_Debye	9.33861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.804
PM7_LUMO_Energy_ev	3.676
PM7_COSMO_Area_square_ang	159.81
PM7_COSMO_Volue_cubic_ang	155.63
PM7_Electron_Affinity_ev	-3.676
PM7_Ionization_Energy_ev	4.804
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-0.564
PM7_Electronigativity_ev	0.564
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	0.037511320754716984
OPENEYE_Name	2-aminobenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])N
Canonical_SMILES	OC(=O)c1ccccc1N
InChI	1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1
InChI_3D	1S/C7H7NO2/c8-6-4-2-1-3-5(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;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI16567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16567.sdf