CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04476 (4784)

Formula C₇H₇NO₃

MW 153.14

InChIKey QCIDBNKTKNBPKM-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.897

PSA 83.55

MR 38.5829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.12857

PM7_Total_Energy_ev -2026.51025

PM7_Electronic_Energy_ev -9600.54752

PM7_Dipole_Debye 5.46754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 170.03

PM7_COSMO_Volue_cubic_ang 167.61

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.9426755254525574

OPENEYE_Name 2,3-dihydroxybenzamide

SMILES c1cc(c(c(c1)O)O)C(=O)N

Canonical_SMILES NC(=O)c1cccc(c1O)O

InChI 1/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)/f/h8H2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9/F:m/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3057,3.2514,0;-2.1717,3.2489,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates DB04476

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04476.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04476.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04476.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	QCIDBNKTKNBPKM-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.897
PSA	83.55
MR	38.5829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.12857
PM7_Total_Energy_ev	-2026.51025
PM7_Electronic_Energy_ev	-9600.54752
PM7_Dipole_Debye	5.46754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	170.03
PM7_COSMO_Volue_cubic_ang	167.61
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.9426755254525574
OPENEYE_Name	2,3-dihydroxybenzamide
SMILES	c1cc(c(c(c1)O)O)C(=O)N
Canonical_SMILES	NC(=O)c1cccc(c1O)O
InChI	1/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)/f/h8H2
InChI_3D	1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9/F:m/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3057,3.2514,0;-2.1717,3.2489,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	DB04476
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04476.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04476.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04476.sdf