CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00257 (208)

Formula C₂₂H₁₇ClN₂

MW 344.84

InChIKey VNFPBHJOKIVQEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.3767

PSA 17.82

MR 101.843

ABS 0.55

Solubility moderately

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol 117.36946

PM7_Total_Energy_ev -3568.69152

PM7_Electronic_Energy_ev -30120.92443

PM7_Dipole_Debye 3.95008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 329.22

PM7_COSMO_Volue_cubic_ang 410.73

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 2.7312358533791525

OPENEYE_Name 1-[(2-chlorophenyl)-diphenyl-methyl]imidazole

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4

Canonical_SMILES Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1

InChI 1/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

InChI_3D 1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,25,23,24/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d15;;d9s10;d11s12;d13;d14s20;s18s19s20;s15d17;s16s17s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:.4923,7.053,0;4.2584,3.2983,0;1.3605,6.5568,0;-.3745,6.5542,0;3.7622,2.4301,0;3.7596,4.1651,0;-2.7534,4.1597,0;-3.2571,3.2958,0;1.3621,5.5516,0;-.3729,5.549,0;2.757,2.4286,0;2.7544,4.1635,0;-1.7533,4.1612,0;-2.7558,2.4246,0;;-.3065,.9519,0;1.3131,.9519,0;.4953,5.0426,0;2.248,3.2953,0;-1.252,3.2899,0;-1.7506,2.4172,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.2519,1.5505,0;.4915,7.553,0;4.7584,3.2991,0;1.7928,6.8081,0;-.8075,6.8041,0;4.0135,1.9978,0;4.0096,4.5981,0;-3.0027,4.5931,0;-3.7571,3.2972,0;1.7962,5.3036,0;-.8063,5.2996,0;2.509,1.9944,0;2.505,4.5969,0;-1.5033,4.5942,0;-3.0077,1.9926,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;

Duplicates DB00257

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00257.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00257.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00257.sdf

Formula	C₂₂H₁₇ClN₂
MW	344.84
InChIKey	VNFPBHJOKIVQEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.3767
PSA	17.82
MR	101.843
ABS	0.55
Solubility	moderately
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	117.36946
PM7_Total_Energy_ev	-3568.69152
PM7_Electronic_Energy_ev	-30120.92443
PM7_Dipole_Debye	3.95008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	329.22
PM7_COSMO_Volue_cubic_ang	410.73
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	2.7312358533791525
OPENEYE_Name	1-[(2-chlorophenyl)-diphenyl-methyl]imidazole
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
Canonical_SMILES	Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1
InChI	1/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChI_3D	1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,25,23,24/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d15;;d9s10;d11s12;d13;d14s20;s18s19s20;s15d17;s16s17s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:.4923,7.053,0;4.2584,3.2983,0;1.3605,6.5568,0;-.3745,6.5542,0;3.7622,2.4301,0;3.7596,4.1651,0;-2.7534,4.1597,0;-3.2571,3.2958,0;1.3621,5.5516,0;-.3729,5.549,0;2.757,2.4286,0;2.7544,4.1635,0;-1.7533,4.1612,0;-2.7558,2.4246,0;;-.3065,.9519,0;1.3131,.9519,0;.4953,5.0426,0;2.248,3.2953,0;-1.252,3.2899,0;-1.7506,2.4172,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.2519,1.5505,0;.4915,7.553,0;4.7584,3.2991,0;1.7928,6.8081,0;-.8075,6.8041,0;4.0135,1.9978,0;4.0096,4.5981,0;-3.0027,4.5931,0;-3.7571,3.2972,0;1.7962,5.3036,0;-.8063,5.2996,0;2.509,1.9944,0;2.505,4.5969,0;-1.5033,4.5942,0;-3.0077,1.9926,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;
Duplicates	DB00257
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00257.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00257.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00257.sdf