CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08797 (8429)

Formula C₇H₇NO₂

MW 137.14

InChIKey SKZKKFZAGNVIMN-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.1914

PSA 63.32

MR 36.5599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.57619

PM7_Total_Energy_ev -1731.42697

PM7_Electronic_Energy_ev -8015.93689

PM7_Dipole_Debye 4.635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 161.05

PM7_COSMO_Volue_cubic_ang 156.75

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.9317908722456902

OPENEYE_Name 2-hydroxybenzamide

SMILES c1ccc(c(c1)C(=O)N)O

Canonical_SMILES NC(=O)c1ccccc1O

InChI 1/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)/f/h8H2

InChI_3D 1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9/F:m/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s1;s2;s3;s4;s8;s8;s10;/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;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;-.433,3.2604,0;

Duplicates DB08797

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08797.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08797.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08797.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	SKZKKFZAGNVIMN-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.1914
PSA	63.32
MR	36.5599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.57619
PM7_Total_Energy_ev	-1731.42697
PM7_Electronic_Energy_ev	-8015.93689
PM7_Dipole_Debye	4.635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	161.05
PM7_COSMO_Volue_cubic_ang	156.75
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.9317908722456902
OPENEYE_Name	2-hydroxybenzamide
SMILES	c1ccc(c(c1)C(=O)N)O
Canonical_SMILES	NC(=O)c1ccccc1O
InChI	1/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)/f/h8H2
InChI_3D	1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9/F:m/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s1;s2;s3;s4;s8;s8;s10;/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;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;-.433,3.2604,0;
Duplicates	DB08797
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08797.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08797.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08797.sdf