CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187515 (2529438)

Formula C₂₁H₂₀ClN₃O

MW 365.86

InChIKey GVXLNEJXMVOLNP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.5785

PSA 42.99

MR 106.324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.418

PM7_Total_Energy_ev -3967.90985

PM7_Electronic_Energy_ev -32237.52693

PM7_Dipole_Debye 3.81009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 374.13

PM7_COSMO_Volue_cubic_ang 439.23

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.2122435905337112

OPENEYE_Name 1-benzyl-~{N}-[(5-chloro-2-furyl)methyl]-5-ethyl-benzimidazol-2-amine

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2NCc4ccc(o4)Cl)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccc(o1)Cl

InChI 1/C21H20ClN3O/c1-2-15-8-10-19-18(12-15)24-21(23-13-17-9-11-20(22)26-17)25(19)14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H20ClN3O/c1-2-15-8-10-19-18(12-15)24-21(23-13-17-9-11-20(22)26-17)25(19)14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,23,24)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,8,7,9,10,21,20,12,11,15,13,14,16,17,26,24,22,23,25/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d10;s10;s7d13;d8;d9;;;s12s18;s11;s15;s13d17;s14s17s20;s17s21;s15s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;6.2807,-2.337,0;6.4894,-3.3165,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2859,-2.2355,0;5.6234,-3.8198,0;3.2858,-.5036,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;4.8763,-3.1482,0;5.5208,-4.8145,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;6.6146,-1.9648,0;6.9465,-3.5191,0;.8677,-2.0037,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;

Duplicates CHEMBL5187515

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187515.sdf

Formula	C₂₁H₂₀ClN₃O
MW	365.86
InChIKey	GVXLNEJXMVOLNP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.5785
PSA	42.99
MR	106.324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.418
PM7_Total_Energy_ev	-3967.90985
PM7_Electronic_Energy_ev	-32237.52693
PM7_Dipole_Debye	3.81009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	374.13
PM7_COSMO_Volue_cubic_ang	439.23
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.2122435905337112
OPENEYE_Name	1-benzyl-~{N}-[(5-chloro-2-furyl)methyl]-5-ethyl-benzimidazol-2-amine
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2NCc4ccc(o4)Cl)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccc(o1)Cl
InChI	1/C21H20ClN3O/c1-2-15-8-10-19-18(12-15)24-21(23-13-17-9-11-20(22)26-17)25(19)14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H20ClN3O/c1-2-15-8-10-19-18(12-15)24-21(23-13-17-9-11-20(22)26-17)25(19)14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,23,24)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,8,7,9,10,21,20,12,11,15,13,14,16,17,26,24,22,23,25/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d10;s10;s7d13;d8;d9;;;s12s18;s11;s15;s13d17;s14s17s20;s17s21;s15s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;6.2807,-2.337,0;6.4894,-3.3165,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2859,-2.2355,0;5.6234,-3.8198,0;3.2858,-.5036,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;4.8763,-3.1482,0;5.5208,-4.8145,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;6.6146,-1.9648,0;6.9465,-3.5191,0;.8677,-2.0037,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;
Duplicates	CHEMBL5187515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187515.sdf