CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2661_m1 (739)

Formula C₇H₆NO₃

MW 152.13

InChIKey WUBBRNOQWQTFEX-GDBCZBPSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.2538

PSA 83.55

MR 39.8287

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.76757

PM7_Total_Energy_ev -2015.22619

PM7_Electronic_Energy_ev -9259.54591

PM7_Dipole_Debye 11.87536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.171

PM7_LUMO_Energy_ev 3.699

PM7_COSMO_Area_square_ang 168.91

PM7_COSMO_Volue_cubic_ang 165.48

PM7_Electron_Affinity_ev -3.699

PM7_Ionization_Energy_ev 5.171

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -0.736

PM7_Electronigativity_ev 0.736

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 0.06107057497181511

OPENEYE_Name 4-amino-2-hydroxy-benzoate

SMILES c1cc(cc(c1C(=O)[O-])O)N

Canonical_SMILES Nc1ccc(c(c1)O)C(=O)O

InChI 1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1

InChI_3D 1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

AuxInfo 1/1/N:2,1,3,5,4,6,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates ChEBI2661_m1;ChEBI137598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2661_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2661_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2661_m1.sdf

Formula	C₇H₆NO₃
MW	152.13
InChIKey	WUBBRNOQWQTFEX-GDBCZBPSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.2538
PSA	83.55
MR	39.8287
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.76757
PM7_Total_Energy_ev	-2015.22619
PM7_Electronic_Energy_ev	-9259.54591
PM7_Dipole_Debye	11.87536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.171
PM7_LUMO_Energy_ev	3.699
PM7_COSMO_Area_square_ang	168.91
PM7_COSMO_Volue_cubic_ang	165.48
PM7_Electron_Affinity_ev	-3.699
PM7_Ionization_Energy_ev	5.171
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-0.736
PM7_Electronigativity_ev	0.736
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	0.06107057497181511
OPENEYE_Name	4-amino-2-hydroxy-benzoate
SMILES	c1cc(cc(c1C(=O)[O-])O)N
Canonical_SMILES	Nc1ccc(c(c1)O)C(=O)O
InChI	1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1
InChI_3D	1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:2,1,3,5,4,6,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	ChEBI2661_m1;ChEBI137598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2661_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2661_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2661_m1.sdf