CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03819 (4108)

Formula C₇H₇NO₃

MW 153.14

InChIKey HBROZNQEVUILML-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 0.9021

PSA 69.56

MR 37.3837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.42491

PM7_Total_Energy_ev -2024.89033

PM7_Electronic_Energy_ev -9537.24613

PM7_Dipole_Debye 5.1307

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 171.79

PM7_COSMO_Volue_cubic_ang 168.03

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.95195409845719

OPENEYE_Name 2-hydroxybenzenecarbohydroxamic acid

SMILES c1ccc(c(c1)C(=O)NO)O

Canonical_SMILES ONC(=O)c1ccccc1O

InChI 1/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/f/h8H

InChI_3D 1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11/F:m/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s8;s1;s2;s3;s4;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;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;-.433,3.2604,0;2.6069,3.9976,0;

Duplicates DB03819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03819.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	HBROZNQEVUILML-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	0.9021
PSA	69.56
MR	37.3837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.42491
PM7_Total_Energy_ev	-2024.89033
PM7_Electronic_Energy_ev	-9537.24613
PM7_Dipole_Debye	5.1307
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	171.79
PM7_COSMO_Volue_cubic_ang	168.03
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.95195409845719
OPENEYE_Name	2-hydroxybenzenecarbohydroxamic acid
SMILES	c1ccc(c(c1)C(=O)NO)O
Canonical_SMILES	ONC(=O)c1ccccc1O
InChI	1/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/f/h8H
InChI_3D	1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11/F:m/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s8;s1;s2;s3;s4;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;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;-.433,3.2604,0;2.6069,3.9976,0;
Duplicates	DB03819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03819.sdf