CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104864 (5062)

Formula C₂₂H₂₆ClN₃O

MW 383.92

InChIKey QHIABRVJPAWYQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 4.77

logP 5.2359

PSA 37.61

MR 112.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.52168

PM7_Total_Energy_ev -4173.87005

PM7_Electronic_Energy_ev -35450.35093

PM7_Dipole_Debye 4.34062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 419.39

PM7_COSMO_Volue_cubic_ang 478.87

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.044473156853043

OPENEYE_Name 3-(6-chloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-propanamide

SMILES c1ccc(cc1)c2c(n3c(n2)ccc(c3)Cl)CCC(=O)N(CCC)CCC

Canonical_SMILES CCCN(C(=O)CCc1c(nc2n1cc(Cl)cc2)c1ccccc1)CCC

InChI 1/C22H26ClN3O/c1-3-14-25(15-4-2)21(27)13-11-19-22(17-8-6-5-7-9-17)24-20-12-10-18(23)16-26(19)20/h5-10,12,16H,3-4,11,13-15H2,1-2H3

InChI_3D 1S/C22H26ClN3O/c1-3-14-25(15-4-2)21(27)13-11-19-22(17-8-6-5-7-9-17)24-20-12-10-18(23)16-26(19)20/h5-10,12,16H,3-4,11,13-15H2,1-2H3

AuxInfo 1/0/N:15,16,19,20,1,2,3,4,5,11,17,10,18,21,22,12,6,13,8,9,14,7,27,23,25,24,26/E:(1,2)(3,4)(6,7)(8,9)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;;s8;s14s17;s15;s16;s19;s20;s7d9;s8s9s12;s14s21s22;d14;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.621,4.1699,0;.0174,4.2895,0;3.879,7.7662,0;3.0029,2.2678,0;3.3119,3.2189,0;.9955,4.4974,0;3.5699,6.8152,0;1.9737,4.7052,0;3.2609,5.8642,0;2.6938,-.3126,0;1.736,1.0058,0;2.9518,4.9131,0;4.5991,4.3778,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;.1213,3.8004,0;-.0866,4.7786,0;-.4717,4.1855,0;3.4035,7.9208,0;4.3545,7.6117,0;4.0335,8.2418,0;2.5273,2.4224,0;3.4784,2.1133,0;2.8364,3.3734,0;3.7874,3.0644,0;1.0995,4.0083,0;.8916,4.9864,0;4.0455,6.6607,0;3.0944,6.9697,0;1.8698,5.1943,0;2.0776,4.2162,0;3.7364,5.7096,0;2.7854,6.0187,0;

Duplicates CHEMBL104864

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104864.sdf

Formula	C₂₂H₂₆ClN₃O
MW	383.92
InChIKey	QHIABRVJPAWYQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	4.77
logP	5.2359
PSA	37.61
MR	112.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.52168
PM7_Total_Energy_ev	-4173.87005
PM7_Electronic_Energy_ev	-35450.35093
PM7_Dipole_Debye	4.34062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	419.39
PM7_COSMO_Volue_cubic_ang	478.87
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.044473156853043
OPENEYE_Name	3-(6-chloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-propanamide
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)Cl)CCC(=O)N(CCC)CCC
Canonical_SMILES	CCCN(C(=O)CCc1c(nc2n1cc(Cl)cc2)c1ccccc1)CCC
InChI	1/C22H26ClN3O/c1-3-14-25(15-4-2)21(27)13-11-19-22(17-8-6-5-7-9-17)24-20-12-10-18(23)16-26(19)20/h5-10,12,16H,3-4,11,13-15H2,1-2H3
InChI_3D	1S/C22H26ClN3O/c1-3-14-25(15-4-2)21(27)13-11-19-22(17-8-6-5-7-9-17)24-20-12-10-18(23)16-26(19)20/h5-10,12,16H,3-4,11,13-15H2,1-2H3
AuxInfo	1/0/N:15,16,19,20,1,2,3,4,5,11,17,10,18,21,22,12,6,13,8,9,14,7,27,23,25,24,26/E:(1,2)(3,4)(6,7)(8,9)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;;s8;s14s17;s15;s16;s19;s20;s7d9;s8s9s12;s14s21s22;d14;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.621,4.1699,0;.0174,4.2895,0;3.879,7.7662,0;3.0029,2.2678,0;3.3119,3.2189,0;.9955,4.4974,0;3.5699,6.8152,0;1.9737,4.7052,0;3.2609,5.8642,0;2.6938,-.3126,0;1.736,1.0058,0;2.9518,4.9131,0;4.5991,4.3778,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;.1213,3.8004,0;-.0866,4.7786,0;-.4717,4.1855,0;3.4035,7.9208,0;4.3545,7.6117,0;4.0335,8.2418,0;2.5273,2.4224,0;3.4784,2.1133,0;2.8364,3.3734,0;3.7874,3.0644,0;1.0995,4.0083,0;.8916,4.9864,0;4.0455,6.6607,0;3.0944,6.9697,0;1.8698,5.1943,0;2.0776,4.2162,0;3.7364,5.7096,0;2.7854,6.0187,0;
Duplicates	CHEMBL104864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104864.sdf