CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180657 (96457)

Formula C₇H₆NO₄

MW 168.13

InChIKey GBAYSGRTRJSJIK-RPLKKNAINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.9594

PSA 103.78

MR 41.8517

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.82651

PM7_Total_Energy_ev -2310.36101

PM7_Electronic_Energy_ev -10995.00033

PM7_Dipole_Debye 11.06065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.786

PM7_LUMO_Energy_ev 3.453

PM7_COSMO_Area_square_ang 176.24

PM7_COSMO_Volue_cubic_ang 174.97

PM7_Electron_Affinity_ev -3.453

PM7_Ionization_Energy_ev 4.786

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -0.6665

PM7_Electronigativity_ev 0.6665

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 0.05391701055953393

OPENEYE_Name 3-amino-2,4-dihydroxy-benzoate

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

Canonical_SMILES OC(=O)c1ccc(c(c1O)N)O

InChI 1/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/p-1/fC7H6NO4/q-1

InChI_3D 1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,11,12,9,10/E:(11,12)/F:m/E:m/rA:18nCCCCCCCNO-OOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;s7;d7;s5;s6;s1;s2;s8;s8;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI180657

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180657.sdf

Formula	C₇H₆NO₄
MW	168.13
InChIKey	GBAYSGRTRJSJIK-RPLKKNAINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.9594
PSA	103.78
MR	41.8517
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.82651
PM7_Total_Energy_ev	-2310.36101
PM7_Electronic_Energy_ev	-10995.00033
PM7_Dipole_Debye	11.06065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.786
PM7_LUMO_Energy_ev	3.453
PM7_COSMO_Area_square_ang	176.24
PM7_COSMO_Volue_cubic_ang	174.97
PM7_Electron_Affinity_ev	-3.453
PM7_Ionization_Energy_ev	4.786
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-0.6665
PM7_Electronigativity_ev	0.6665
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	0.05391701055953393
OPENEYE_Name	3-amino-2,4-dihydroxy-benzoate
SMILES	c1cc(c(c(c1C(=O)[O-])O)N)O
Canonical_SMILES	OC(=O)c1ccc(c(c1O)N)O
InChI	1/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/p-1/fC7H6NO4/q-1
InChI_3D	1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,11,12,9,10/E:(11,12)/F:m/E:m/rA:18nCCCCCCCNO-OOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;s7;d7;s5;s6;s1;s2;s8;s8;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI180657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180657.sdf