CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100897 (943)

Formula C₂₁H₂₄ClN₃O

MW 369.89

InChIKey HIFNVXDJGHXJRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.0053

PSA 38.13

MR 108.186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.04408

PM7_Total_Energy_ev -4023.76154

PM7_Electronic_Energy_ev -34359.80116

PM7_Dipole_Debye 7.06896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 380

PM7_COSMO_Volue_cubic_ang 461.35

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.767992700729927

OPENEYE_Name 2-[2-(4-chlorophenyl)benzimidazol-1-yl]-~{N},~{N}-dipropyl-acetamide

SMILES c1ccc2c(c1)nc(n2CC(=O)N(CCC)CCC)c3ccc(cc3)Cl

Canonical_SMILES CCCN(C(=O)Cn1c(nc2c1cccc2)c1ccc(cc1)Cl)CCC

InChI 1/C21H24ClN3O/c1-3-13-24(14-4-2)20(26)15-25-19-8-6-5-7-18(19)23-21(25)16-9-11-17(22)12-10-16/h5-12H,3-4,13-15H2,1-2H3

InChI_3D 1S/C21H24ClN3O/c1-3-13-24(14-4-2)20(26)15-25-19-8-6-5-7-18(19)23-21(25)16-9-11-17(22)12-10-16/h5-12H,3-4,13-15H2,1-2H3

AuxInfo 1/0/N:15,16,18,19,1,2,5,6,3,4,7,8,20,21,17,9,12,10,11,14,13,26,22,24,23,25/E:(1,2)(3,4)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;;s14;s15;s16;s18;s19;s10d13;s11s13s17;s14s20s21;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;3.3119,3.2189,0;-.2917,3.3384,0;3.5699,6.8152,0;3.0029,2.2678,0;.6865,3.5463,0;3.2609,5.8642,0;1.6646,3.7542,0;2.9518,4.9131,0;2.6938,-.3126,0;2.6938,1.3168,0;2.6428,3.9621,0;4.2901,3.4268,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;-.3956,3.8275,0;-.1877,2.8493,0;-.7807,3.2345,0;3.0944,6.9697,0;4.0455,6.6607,0;3.7245,7.2907,0;2.5273,2.4224,0;3.4784,2.1133,0;.7904,3.0572,0;.5825,4.0354,0;3.7364,5.7096,0;2.7854,6.0187,0;1.5607,4.2433,0;1.7686,3.2651,0;3.4274,4.7586,0;2.4763,5.0676,0;

Duplicates CHEMBL100897

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100897.sdf

Formula	C₂₁H₂₄ClN₃O
MW	369.89
InChIKey	HIFNVXDJGHXJRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.0053
PSA	38.13
MR	108.186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.04408
PM7_Total_Energy_ev	-4023.76154
PM7_Electronic_Energy_ev	-34359.80116
PM7_Dipole_Debye	7.06896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	380
PM7_COSMO_Volue_cubic_ang	461.35
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.767992700729927
OPENEYE_Name	2-[2-(4-chlorophenyl)benzimidazol-1-yl]-~{N},~{N}-dipropyl-acetamide
SMILES	c1ccc2c(c1)nc(n2CC(=O)N(CCC)CCC)c3ccc(cc3)Cl
Canonical_SMILES	CCCN(C(=O)Cn1c(nc2c1cccc2)c1ccc(cc1)Cl)CCC
InChI	1/C21H24ClN3O/c1-3-13-24(14-4-2)20(26)15-25-19-8-6-5-7-18(19)23-21(25)16-9-11-17(22)12-10-16/h5-12H,3-4,13-15H2,1-2H3
InChI_3D	1S/C21H24ClN3O/c1-3-13-24(14-4-2)20(26)15-25-19-8-6-5-7-18(19)23-21(25)16-9-11-17(22)12-10-16/h5-12H,3-4,13-15H2,1-2H3
AuxInfo	1/0/N:15,16,18,19,1,2,5,6,3,4,7,8,20,21,17,9,12,10,11,14,13,26,22,24,23,25/E:(1,2)(3,4)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;;s14;s15;s16;s18;s19;s10d13;s11s13s17;s14s20s21;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;3.3119,3.2189,0;-.2917,3.3384,0;3.5699,6.8152,0;3.0029,2.2678,0;.6865,3.5463,0;3.2609,5.8642,0;1.6646,3.7542,0;2.9518,4.9131,0;2.6938,-.3126,0;2.6938,1.3168,0;2.6428,3.9621,0;4.2901,3.4268,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;-.3956,3.8275,0;-.1877,2.8493,0;-.7807,3.2345,0;3.0944,6.9697,0;4.0455,6.6607,0;3.7245,7.2907,0;2.5273,2.4224,0;3.4784,2.1133,0;.7904,3.0572,0;.5825,4.0354,0;3.7364,5.7096,0;2.7854,6.0187,0;1.5607,4.2433,0;1.7686,3.2651,0;3.4274,4.7586,0;2.4763,5.0676,0;
Duplicates	CHEMBL100897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100897.sdf