CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02974 (3260)

Formula C₉H₇ClN₂

MW 178.62

InChIKey DVKIFCXVRCGAEE-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.7301

PSA 28.68

MR 49.0337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.46597

PM7_Total_Energy_ev -1838.50805

PM7_Electronic_Energy_ev -9370.55708

PM7_Dipole_Debye 3.26959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 198.52

PM7_COSMO_Volue_cubic_ang 200.83

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.9954235380980507

OPENEYE_Name 5-(4-chlorophenyl)-1~{H}-imidazole

SMILES c1cc(ccc1c2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)c1[nH]cnc1

InChI 1/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)/f/h12H

InChI_3D 1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11/E:(1,2)(3,4)/F:m/E:m/rA:19nCCCCCCCCCNNClHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;s5d6;s6s9;s8;s1;s2;s3;s4;s5;s6;s11;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-4.1211,2.1897,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;1.7888,1.1058,0;.4999,2.0426,0;

Duplicates DB02974

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02974.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02974.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02974.sdf

Formula	C₉H₇ClN₂
MW	178.62
InChIKey	DVKIFCXVRCGAEE-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.7301
PSA	28.68
MR	49.0337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.46597
PM7_Total_Energy_ev	-1838.50805
PM7_Electronic_Energy_ev	-9370.55708
PM7_Dipole_Debye	3.26959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	198.52
PM7_COSMO_Volue_cubic_ang	200.83
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.9954235380980507
OPENEYE_Name	5-(4-chlorophenyl)-1~{H}-imidazole
SMILES	c1cc(ccc1c2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)c1[nH]cnc1
InChI	1/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)/f/h12H
InChI_3D	1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11/E:(1,2)(3,4)/F:m/E:m/rA:19nCCCCCCCCCNNClHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;s5d6;s6s9;s8;s1;s2;s3;s4;s5;s6;s11;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-4.1211,2.1897,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;1.7888,1.1058,0;.4999,2.0426,0;
Duplicates	DB02974
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02974.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02974.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02974.sdf