CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112021 (13142)

Formula C₁₉H₁₆ClN₃

MW 321.81

InChIKey DLQOBAQDLJOBKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.5878

PSA 22.75

MR 94.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.98688

PM7_Total_Energy_ev -3373.67497

PM7_Electronic_Energy_ev -25663.09482

PM7_Dipole_Debye 6.73707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 332.02

PM7_COSMO_Volue_cubic_ang 383.64

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.7407713185694287

OPENEYE_Name 1-[(2-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)indole

SMILES c1ccc2c(c1)c(cn2Cc3ccccc3Cl)Cn4ccnc4

Canonical_SMILES Clc1ccccc1Cn1cc(c2c1cccc2)Cn1cncc1

InChI 1/C19H16ClN3/c20-18-7-3-1-5-15(18)12-23-13-16(11-22-10-9-21-14-22)17-6-2-4-8-19(17)23/h1-10,13-14H,11-12H2

InChI_3D 1S/C19H16ClN3/c20-18-7-3-1-5-15(18)12-23-13-16(11-22-10-9-21-14-22)17-6-2-4-8-19(17)23/h1-10,13-14H,11-12H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,9,10,19,18,11,12,14,15,13,17,16,23,20,21,22/rA:39nCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;;d5;d6;d11s13;d7s13;d8s14;s14;s15;s9d12;s10s12s19;s11s16s18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;/rC:;2.946,4.9151,0;0,1.0058,0;3.9229,5.1288,0;.868,-.4978,0;2.637,3.964,0;.868,1.5138,0;4.5977,4.3838,0;3.3097,-3.8365,0;2.7253,-3.0249,0;3.2858,.5023,0;4.2664,-2.5269,0;1.736,-.0012,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;4.2956,3.4251,0;3.0028,2.268,0;3.0028,-1.2636,0;4.2626,-3.5285,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.9669,2.684,0;-.4327,-.2506,0;2.6103,5.2857,0;-.4337,1.2545,0;4.0753,5.605,0;.8677,-.9978,0;2.1481,3.8593,0;.868,2.0138,0;5.0862,4.4906,0;3.1538,-4.3115,0;2.2253,-3.0244,0;3.7858,.5023,0;4.6718,-2.2342,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4783,-1.1091,0;2.5272,-1.4181,0;

Duplicates CHEMBL112021

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112021.sdf

Formula	C₁₉H₁₆ClN₃
MW	321.81
InChIKey	DLQOBAQDLJOBKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.5878
PSA	22.75
MR	94.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.98688
PM7_Total_Energy_ev	-3373.67497
PM7_Electronic_Energy_ev	-25663.09482
PM7_Dipole_Debye	6.73707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	332.02
PM7_COSMO_Volue_cubic_ang	383.64
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.7407713185694287
OPENEYE_Name	1-[(2-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)indole
SMILES	c1ccc2c(c1)c(cn2Cc3ccccc3Cl)Cn4ccnc4
Canonical_SMILES	Clc1ccccc1Cn1cc(c2c1cccc2)Cn1cncc1
InChI	1/C19H16ClN3/c20-18-7-3-1-5-15(18)12-23-13-16(11-22-10-9-21-14-22)17-6-2-4-8-19(17)23/h1-10,13-14H,11-12H2
InChI_3D	1S/C19H16ClN3/c20-18-7-3-1-5-15(18)12-23-13-16(11-22-10-9-21-14-22)17-6-2-4-8-19(17)23/h1-10,13-14H,11-12H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,9,10,19,18,11,12,14,15,13,17,16,23,20,21,22/rA:39nCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;;d5;d6;d11s13;d7s13;d8s14;s14;s15;s9d12;s10s12s19;s11s16s18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;/rC:;2.946,4.9151,0;0,1.0058,0;3.9229,5.1288,0;.868,-.4978,0;2.637,3.964,0;.868,1.5138,0;4.5977,4.3838,0;3.3097,-3.8365,0;2.7253,-3.0249,0;3.2858,.5023,0;4.2664,-2.5269,0;1.736,-.0012,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;4.2956,3.4251,0;3.0028,2.268,0;3.0028,-1.2636,0;4.2626,-3.5285,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.9669,2.684,0;-.4327,-.2506,0;2.6103,5.2857,0;-.4337,1.2545,0;4.0753,5.605,0;.8677,-.9978,0;2.1481,3.8593,0;.868,2.0138,0;5.0862,4.4906,0;3.1538,-4.3115,0;2.2253,-3.0244,0;3.7858,.5023,0;4.6718,-2.2342,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4783,-1.1091,0;2.5272,-1.4181,0;
Duplicates	CHEMBL112021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112021.sdf