CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08214 (7781)

Formula C₉H₈N₂O

MW 160.18

InChIKey CYKCUAPYWQDIKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.5779

PSA 38.05

MR 45.587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.50719

PM7_Total_Energy_ev -1880.07128

PM7_Electronic_Energy_ev -9651.69744

PM7_Dipole_Debye 5.01444

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 188.46

PM7_COSMO_Volue_cubic_ang 189.18

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.8610079028072657

OPENEYE_Name 4-imidazol-1-ylphenol

SMILES c1cc(ccc1n2ccnc2)O

Canonical_SMILES Oc1ccc(cc1)n1cncc1

InChI 1/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

InChI_3D 1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6s7s8;s9;s1;s2;s3;s4;s5;s6;s7;s12;/rC:-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;.4961,4.553,0;1.0014,0,0;.5007,1.5426,0;.4946,5.553,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.0612,5.8023,0;

Duplicates DB08214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08214.sdf

Formula	C₉H₈N₂O
MW	160.18
InChIKey	CYKCUAPYWQDIKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.5779
PSA	38.05
MR	45.587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.50719
PM7_Total_Energy_ev	-1880.07128
PM7_Electronic_Energy_ev	-9651.69744
PM7_Dipole_Debye	5.01444
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	188.46
PM7_COSMO_Volue_cubic_ang	189.18
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.8610079028072657
OPENEYE_Name	4-imidazol-1-ylphenol
SMILES	c1cc(ccc1n2ccnc2)O
Canonical_SMILES	Oc1ccc(cc1)n1cncc1
InChI	1/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
InChI_3D	1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6s7s8;s9;s1;s2;s3;s4;s5;s6;s7;s12;/rC:-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;.4961,4.553,0;1.0014,0,0;.5007,1.5426,0;.4946,5.553,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.0612,5.8023,0;
Duplicates	DB08214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08214.sdf