CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104007 (4126)

Formula C₂₀H₂₀Cl₂N₂O₂

MW 391.3

InChIKey FEYAPTXUJNFUCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

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 5.69

logP 5.5824

PSA 43.6

MR 105.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.71884

PM7_Total_Energy_ev -4223.05245

PM7_Electronic_Energy_ev -33963.53096

PM7_Dipole_Debye 4.44944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 385.66

PM7_COSMO_Volue_cubic_ang 458.18

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.1997924808836022

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

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

Canonical_SMILES CCC(OC(=O)Cc1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl)CC

InChI 1/C20H20Cl2N2O2/c1-3-16(4-2)26-19(25)11-17-20(13-5-7-14(21)8-6-13)23-18-10-9-15(22)12-24(17)18/h5-10,12,16H,3-4,11H2,1-2H3

InChI_3D 1S/C20H20Cl2N2O2/c1-3-16(4-2)26-19(25)11-17-20(13-5-7-14(21)8-6-13)23-18-10-9-15(22)12-24(17)18/h5-10,12,16H,3-4,11H2,1-2H3

AuxInfo 1/0/N:15,16,18,19,1,2,3,4,11,10,17,12,5,6,13,20,8,9,14,7,25,26,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18s19;s7d9;s8s9s12;d14;s14s20;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;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;4.2119,5.5551,0;1.0498,5.5312,0;3.0029,2.2678,0;3.9029,4.6041,0;2.0008,5.2222,0;2.9518,4.9131,0;2.6938,-.3126,0;1.736,1.0058,0;4.2901,3.4268,0;2.6428,3.9621,0;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;3.7364,5.7096,0;4.6875,5.4006,0;4.3665,6.0306,0;.8952,5.0557,0;1.2043,6.0067,0;.5742,5.6857,0;2.5273,2.4224,0;3.4784,2.1133,0;3.7484,4.1285,0;4.3784,4.4495,0;2.1553,5.6977,0;1.8463,4.7466,0;3.1064,5.3886,0;

Duplicates CHEMBL104007

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104007.sdf

Formula	C₂₀H₂₀Cl₂N₂O₂
MW	391.3
InChIKey	FEYAPTXUJNFUCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
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	5.69
logP	5.5824
PSA	43.6
MR	105.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.71884
PM7_Total_Energy_ev	-4223.05245
PM7_Electronic_Energy_ev	-33963.53096
PM7_Dipole_Debye	4.44944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	385.66
PM7_COSMO_Volue_cubic_ang	458.18
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.1997924808836022
OPENEYE_Name	1-ethylpropyl 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetate
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)CC(=O)OC(CC)CC)Cl
Canonical_SMILES	CCC(OC(=O)Cc1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl)CC
InChI	1/C20H20Cl2N2O2/c1-3-16(4-2)26-19(25)11-17-20(13-5-7-14(21)8-6-13)23-18-10-9-15(22)12-24(17)18/h5-10,12,16H,3-4,11H2,1-2H3
InChI_3D	1S/C20H20Cl2N2O2/c1-3-16(4-2)26-19(25)11-17-20(13-5-7-14(21)8-6-13)23-18-10-9-15(22)12-24(17)18/h5-10,12,16H,3-4,11H2,1-2H3
AuxInfo	1/0/N:15,16,18,19,1,2,3,4,11,10,17,12,5,6,13,20,8,9,14,7,25,26,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18s19;s7d9;s8s9s12;d14;s14s20;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;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;4.2119,5.5551,0;1.0498,5.5312,0;3.0029,2.2678,0;3.9029,4.6041,0;2.0008,5.2222,0;2.9518,4.9131,0;2.6938,-.3126,0;1.736,1.0058,0;4.2901,3.4268,0;2.6428,3.9621,0;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;3.7364,5.7096,0;4.6875,5.4006,0;4.3665,6.0306,0;.8952,5.0557,0;1.2043,6.0067,0;.5742,5.6857,0;2.5273,2.4224,0;3.4784,2.1133,0;3.7484,4.1285,0;4.3784,4.4495,0;2.1553,5.6977,0;1.8463,4.7466,0;3.1064,5.3886,0;
Duplicates	CHEMBL104007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104007.sdf