CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104993 (5191)

Formula C₂₀H₁₉Cl₂N₃O

MW 388.3

InChIKey FQRMHEHVTLSROY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

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 4.43

logP 4.801

PSA 37.61

MR 109.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.37012

PM7_Total_Energy_ev -4100.23103

PM7_Electronic_Energy_ev -33288.03916

PM7_Dipole_Debye 6.01555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 376.38

PM7_COSMO_Volue_cubic_ang 447.15

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 3.0227048001949317

OPENEYE_Name 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(1-piperidyl)ethanone

SMILES c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)CC(=O)N4CCCCC4)Cl

Canonical_SMILES Clc1ccc2n(c1)c(CC(=O)N1CCCCC1)c(n2)c1ccc(cc1)Cl

InChI 1/C20H19Cl2N3O/c21-15-6-4-14(5-7-15)20-17(12-19(26)24-10-2-1-3-11-24)25-13-16(22)8-9-18(25)23-20/h4-9,13H,1-3,10-12H2

InChI_3D 1S/C20H19Cl2N3O/c21-15-6-4-14(5-7-15)20-17(12-19(26)24-10-2-1-3-11-24)25-13-16(22)8-9-18(25)23-20/h4-9,13H,1-3,10-12H2

AuxInfo 1/0/N:15,16,17,1,2,3,4,11,10,18,19,20,12,5,6,13,8,9,14,7,25,26,21,23,22,24/E:(2,3)(4,5)(6,7)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;s15;s15;s16;s17;s8s14;s7d9;s8s9s12;s14s18s19;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;1.2976,5.4561,0;2.2752,5.6668,0;.9858,4.506,0;2.9478,4.9198,0;1.6584,3.7589,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;7.2962,.5024,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;.8026,5.5262,0;1.2797,5.9558,0;2.087,6.1301,0;2.699,5.9322,0;.6776,4.1123,0;.5448,4.7416,0;3.2549,5.3144,0;3.3902,4.6868,0;1.8439,3.2946,0;1.2338,3.4948,0;2.5273,2.4224,0;3.4784,2.1133,0;

Duplicates CHEMBL104993

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104993.sdf

Formula	C₂₀H₁₉Cl₂N₃O
MW	388.3
InChIKey	FQRMHEHVTLSROY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
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	4.43
logP	4.801
PSA	37.61
MR	109.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.37012
PM7_Total_Energy_ev	-4100.23103
PM7_Electronic_Energy_ev	-33288.03916
PM7_Dipole_Debye	6.01555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	376.38
PM7_COSMO_Volue_cubic_ang	447.15
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	3.0227048001949317
OPENEYE_Name	2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(1-piperidyl)ethanone
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)CC(=O)N4CCCCC4)Cl
Canonical_SMILES	Clc1ccc2n(c1)c(CC(=O)N1CCCCC1)c(n2)c1ccc(cc1)Cl
InChI	1/C20H19Cl2N3O/c21-15-6-4-14(5-7-15)20-17(12-19(26)24-10-2-1-3-11-24)25-13-16(22)8-9-18(25)23-20/h4-9,13H,1-3,10-12H2
InChI_3D	1S/C20H19Cl2N3O/c21-15-6-4-14(5-7-15)20-17(12-19(26)24-10-2-1-3-11-24)25-13-16(22)8-9-18(25)23-20/h4-9,13H,1-3,10-12H2
AuxInfo	1/0/N:15,16,17,1,2,3,4,11,10,18,19,20,12,5,6,13,8,9,14,7,25,26,21,23,22,24/E:(2,3)(4,5)(6,7)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;s15;s15;s16;s17;s8s14;s7d9;s8s9s12;s14s18s19;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;1.2976,5.4561,0;2.2752,5.6668,0;.9858,4.506,0;2.9478,4.9198,0;1.6584,3.7589,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;7.2962,.5024,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;.8026,5.5262,0;1.2797,5.9558,0;2.087,6.1301,0;2.699,5.9322,0;.6776,4.1123,0;.5448,4.7416,0;3.2549,5.3144,0;3.3902,4.6868,0;1.8439,3.2946,0;1.2338,3.4948,0;2.5273,2.4224,0;3.4784,2.1133,0;
Duplicates	CHEMBL104993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104993.sdf