CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01924 (2161)

Formula C₇H₇NO₂

MW 137.14

InChIKey VDEUYMSGMPQMIK-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.1965

PSA 49.33

MR 35.3607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.23081

PM7_Total_Energy_ev -1729.47361

PM7_Electronic_Energy_ev -7842.07539

PM7_Dipole_Debye 3.69679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 165.7

PM7_COSMO_Volue_cubic_ang 160

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.954833107191316

OPENEYE_Name benzenecarbohydroxamic acid

SMILES c1ccc(cc1)C(=O)NO

Canonical_SMILES ONC(=O)c1ccccc1

InChI 1/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)/f/h8H

InChI_3D 1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s8;s1;s2;s3;s4;s5;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-1.299,4.7604,0;

Duplicates DB01924

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01924.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01924.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01924.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	VDEUYMSGMPQMIK-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.1965
PSA	49.33
MR	35.3607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.23081
PM7_Total_Energy_ev	-1729.47361
PM7_Electronic_Energy_ev	-7842.07539
PM7_Dipole_Debye	3.69679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	165.7
PM7_COSMO_Volue_cubic_ang	160
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.954833107191316
OPENEYE_Name	benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccccc1
InChI	1/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)/f/h8H
InChI_3D	1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s8;s1;s2;s3;s4;s5;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-1.299,4.7604,0;
Duplicates	DB01924
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01924.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01924.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01924.sdf