CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104537 (4722)

Formula C₁₈H₁₅Cl₂N₃O

MW 360.24

InChIKey JXGWOCDIVNXAMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

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 3.85

logP 4.482

PSA 37.61

MR 99.9605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.65405

PM7_Total_Energy_ev -3800.0886

PM7_Electronic_Energy_ev -29236.00593

PM7_Dipole_Debye 4.53821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 343.57

PM7_COSMO_Volue_cubic_ang 400.75

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.372852114840772

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

SMILES c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)C(=O)N4CCCC4)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2n(c1C(=O)N1CCCC1)cc(cc2)Cl

InChI 1/C18H15Cl2N3O/c19-13-5-3-12(4-6-13)16-17(18(24)22-9-1-2-10-22)23-11-14(20)7-8-15(23)21-16/h3-8,11H,1-2,9-10H2

InChI_3D 1S/C18H15Cl2N3O/c19-13-5-3-12(4-6-13)16-17(18(24)22-9-1-2-10-22)23-11-14(20)7-8-15(23)21-16/h3-8,11H,1-2,9-10H2

AuxInfo 1/0/N:15,16,1,2,3,4,11,10,17,18,12,5,6,13,9,7,8,14,23,24,19,21,20,22/E:(1,2)(3,4)(5,6)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;;s15;s15;s16;s7d9;s8s9s12;s14s17s18;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;/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;3.2346,2.9811,0;1.9078,5.2068,0;1.1625,4.5378,0;2.7717,4.7032,0;1.5662,3.6212,0;2.6938,-.3126,0;1.736,1.0058,0;2.5655,3.7243,0;4.2128,3.189,0;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;1.5371,5.5423,0;2.203,5.6103,0;.7287,4.2892,0;.8696,4.943,0;2.976,5.1595,0;3.2472,4.5486,0;1.6689,3.1319,0;1.0902,3.4683,0;

Duplicates CHEMBL104537

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104537.sdf

Formula	C₁₈H₁₅Cl₂N₃O
MW	360.24
InChIKey	JXGWOCDIVNXAMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
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	3.85
logP	4.482
PSA	37.61
MR	99.9605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.65405
PM7_Total_Energy_ev	-3800.0886
PM7_Electronic_Energy_ev	-29236.00593
PM7_Dipole_Debye	4.53821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	343.57
PM7_COSMO_Volue_cubic_ang	400.75
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.372852114840772
OPENEYE_Name	[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)C(=O)N4CCCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2n(c1C(=O)N1CCCC1)cc(cc2)Cl
InChI	1/C18H15Cl2N3O/c19-13-5-3-12(4-6-13)16-17(18(24)22-9-1-2-10-22)23-11-14(20)7-8-15(23)21-16/h3-8,11H,1-2,9-10H2
InChI_3D	1S/C18H15Cl2N3O/c19-13-5-3-12(4-6-13)16-17(18(24)22-9-1-2-10-22)23-11-14(20)7-8-15(23)21-16/h3-8,11H,1-2,9-10H2
AuxInfo	1/0/N:15,16,1,2,3,4,11,10,17,18,12,5,6,13,9,7,8,14,23,24,19,21,20,22/E:(1,2)(3,4)(5,6)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;;s15;s15;s16;s7d9;s8s9s12;s14s17s18;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;/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;3.2346,2.9811,0;1.9078,5.2068,0;1.1625,4.5378,0;2.7717,4.7032,0;1.5662,3.6212,0;2.6938,-.3126,0;1.736,1.0058,0;2.5655,3.7243,0;4.2128,3.189,0;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;1.5371,5.5423,0;2.203,5.6103,0;.7287,4.2892,0;.8696,4.943,0;2.976,5.1595,0;3.2472,4.5486,0;1.6689,3.1319,0;1.0902,3.4683,0;
Duplicates	CHEMBL104537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104537.sdf