CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20551 (7240)

Formula C₇H₆NO₃

MW 152.13

InChIKey KBOPZPXVLCULAV-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 -148.86876

PM7_Total_Energy_ev -2015.01237

PM7_Electronic_Energy_ev -9281.15444

PM7_Dipole_Debye 10.52232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.686

PM7_LUMO_Energy_ev 3.387

PM7_COSMO_Area_square_ang 169.18

PM7_COSMO_Volue_cubic_ang 165.54

PM7_Electron_Affinity_ev -3.387

PM7_Ionization_Energy_ev 4.686

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -0.6495

PM7_Electronigativity_ev 0.6495

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 0.052254459308807136

OPENEYE_Name 5-amino-2-hydroxy-benzoate

SMILES c1cc(c(cc1N)C(=O)[O-])O

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

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

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI20551

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20551.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20551.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20551.sdf

Formula	C₇H₆NO₃
MW	152.13
InChIKey	KBOPZPXVLCULAV-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	-148.86876
PM7_Total_Energy_ev	-2015.01237
PM7_Electronic_Energy_ev	-9281.15444
PM7_Dipole_Debye	10.52232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.686
PM7_LUMO_Energy_ev	3.387
PM7_COSMO_Area_square_ang	169.18
PM7_COSMO_Volue_cubic_ang	165.54
PM7_Electron_Affinity_ev	-3.387
PM7_Ionization_Energy_ev	4.686
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-0.6495
PM7_Electronigativity_ev	0.6495
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	0.052254459308807136
OPENEYE_Name	5-amino-2-hydroxy-benzoate
SMILES	c1cc(c(cc1N)C(=O)[O-])O
Canonical_SMILES	Nc1ccc(c(c1)C(=O)O)O
InChI	1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1
InChI_3D	1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI20551
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20551.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20551.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20551.sdf