CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108289 (8851)

Formula C₂₄H₂₁ClN₂O₂

MW 404.9

InChIKey AFECYHQHVIVPNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

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 5.82

logP 5.3098

PSA 44.12

MR 116.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.68548

PM7_Total_Energy_ev -4460.40997

PM7_Electronic_Energy_ev -36104.93781

PM7_Dipole_Debye 4.70001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 422.79

PM7_COSMO_Volue_cubic_ang 475.76

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.8049185714285714

OPENEYE_Name methyl 4-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzoate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)CCc4ccc(cc4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)CCc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C24H21ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-9,11-14H,10,15-16H2,1H3

InChI_3D 1S/C24H21ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-9,11-14H,10,15-16H2,1H3

AuxInfo 1/0/N:21,1,2,9,10,5,6,7,8,22,3,4,11,12,24,23,14,15,13,18,16,17,19,20,29,25,26,27,28/E:(6,7)(8,9)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;;s13;;s14;s15;s19s22;s16d19;s17s19s23;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;3.4185,-3.0107,0;5.1535,-3.0106,0;3.4184,-2.0055,0;5.1534,-2.0054,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;4.286,-3.5081,0;4.2859,-1.4977,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.2861,-4.5081,0;5.1522,-6.0081,0;4.2859,-.4977,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;3.4201,-5.0082,0;5.1521,-5.0081,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.9859,-3.2613,0;5.5862,-3.2612,0;2.9847,-1.7568,0;5.5872,-1.7566,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;5.6522,-6.0081,0;4.6522,-6.0081,0;5.1522,-6.5081,0;3.7859,-.4978,0;4.7859,-.4977,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7858,.5023,0;4.2858,1.0023,0;

Duplicates CHEMBL108289

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108289.sdf

Formula	C₂₄H₂₁ClN₂O₂
MW	404.9
InChIKey	AFECYHQHVIVPNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
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	5.82
logP	5.3098
PSA	44.12
MR	116.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.68548
PM7_Total_Energy_ev	-4460.40997
PM7_Electronic_Energy_ev	-36104.93781
PM7_Dipole_Debye	4.70001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	422.79
PM7_COSMO_Volue_cubic_ang	475.76
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.8049185714285714
OPENEYE_Name	methyl 4-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzoate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)CCc4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)CCc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C24H21ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-9,11-14H,10,15-16H2,1H3
InChI_3D	1S/C24H21ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-9,11-14H,10,15-16H2,1H3
AuxInfo	1/0/N:21,1,2,9,10,5,6,7,8,22,3,4,11,12,24,23,14,15,13,18,16,17,19,20,29,25,26,27,28/E:(6,7)(8,9)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;;s13;;s14;s15;s19s22;s16d19;s17s19s23;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;3.4185,-3.0107,0;5.1535,-3.0106,0;3.4184,-2.0055,0;5.1534,-2.0054,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;4.286,-3.5081,0;4.2859,-1.4977,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.2861,-4.5081,0;5.1522,-6.0081,0;4.2859,-.4977,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;3.4201,-5.0082,0;5.1521,-5.0081,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.9859,-3.2613,0;5.5862,-3.2612,0;2.9847,-1.7568,0;5.5872,-1.7566,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;5.6522,-6.0081,0;4.6522,-6.0081,0;5.1522,-6.5081,0;3.7859,-.4978,0;4.7859,-.4977,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7858,.5023,0;4.2858,1.0023,0;
Duplicates	CHEMBL108289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108289.sdf