CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36559 (11888)

Formula C₇H₆NO₃

MW 152.13

InChIKey WJXSWCUQABXPFS-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 -141.43087

PM7_Total_Energy_ev -2014.75881

PM7_Electronic_Energy_ev -9305.34712

PM7_Dipole_Debye 11.16919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.655

PM7_LUMO_Energy_ev 3.471

PM7_COSMO_Area_square_ang 168.16

PM7_COSMO_Volue_cubic_ang 165.4

PM7_Electron_Affinity_ev -3.471

PM7_Ionization_Energy_ev 4.655

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -0.592

PM7_Electronigativity_ev 0.592

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 0.04312872261875462

OPENEYE_Name 2-amino-3-hydroxy-benzoate

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

Canonical_SMILES OC(=O)c1cccc(c1N)O

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:d1;s1;s2;d4;d3s5;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;1.7328,-.0038,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI36559;ChEBI61149_s0_p0_t1;ChEBI61149_s0_p7_t1;ChEBI61150_s0_p0_t1;ChEBI61150_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36559.sdf

Formula	C₇H₆NO₃
MW	152.13
InChIKey	WJXSWCUQABXPFS-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	-141.43087
PM7_Total_Energy_ev	-2014.75881
PM7_Electronic_Energy_ev	-9305.34712
PM7_Dipole_Debye	11.16919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.655
PM7_LUMO_Energy_ev	3.471
PM7_COSMO_Area_square_ang	168.16
PM7_COSMO_Volue_cubic_ang	165.4
PM7_Electron_Affinity_ev	-3.471
PM7_Ionization_Energy_ev	4.655
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-0.592
PM7_Electronigativity_ev	0.592
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	0.04312872261875462
OPENEYE_Name	2-amino-3-hydroxy-benzoate
SMILES	c1cc(c(c(c1)O)N)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccc(c1N)O
InChI	1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1
InChI_3D	1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:d1;s1;s2;d4;d3s5;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;1.7328,-.0038,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI36559;ChEBI61149_s0_p0_t1;ChEBI61149_s0_p7_t1;ChEBI61150_s0_p0_t1;ChEBI61150_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36559.sdf