CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104401 (4572)

Formula C₂₀H₂₁Cl₂N₃O

MW 390.31

InChIKey WKXXXZWVEXHHAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 5.22

logP 5.5703

PSA 37.61

MR 107.774

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.09582

PM7_Total_Energy_ev -4127.23789

PM7_Electronic_Energy_ev -34568.02929

PM7_Dipole_Debye 4.73779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 380.8

PM7_COSMO_Volue_cubic_ang 456.72

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.3731113989637307

OPENEYE_Name 6-chloro-2-(4-chlorophenyl)-~{N},~{N}-dipropyl-imidazo[1,2-a]pyridine-3-carboxamide

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

Canonical_SMILES CCCN(C(=O)c1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl)CCC

InChI 1/C20H21Cl2N3O/c1-3-11-24(12-4-2)20(26)19-18(14-5-7-15(21)8-6-14)23-17-10-9-16(22)13-25(17)19/h5-10,13H,3-4,11-12H2,1-2H3

InChI_3D 1S/C20H21Cl2N3O/c1-3-11-24(12-4-2)20(26)19-18(14-5-7-15(21)8-6-14)23-17-10-9-16(22)13-25(17)19/h5-10,13H,3-4,11-12H2,1-2H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,11,10,19,20,12,5,6,13,9,7,8,14,25,26,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;;;s15;s16;s17;s18;s7d9;s8s9s12;s14s19s20;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;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;3.2346,2.9811,0;.4013,4.2867,0;3.4927,6.5774,0;.6092,3.3085,0;3.1836,5.6264,0;1.5874,3.5164,0;2.8746,4.6753,0;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;-.0877,4.1828,0;.8904,4.3906,0;.2974,4.7758,0;3.0172,6.732,0;3.6472,7.053,0;3.9682,6.4229,0;.7132,2.8195,0;.1201,3.2046,0;3.6592,5.4719,0;2.7081,5.7809,0;1.4834,4.0055,0;1.6913,3.0273,0;3.3501,4.5208,0;2.3991,4.8299,0;

Duplicates CHEMBL104401

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104401.sdf

Formula	C₂₀H₂₁Cl₂N₃O
MW	390.31
InChIKey	WKXXXZWVEXHHAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	5.22
logP	5.5703
PSA	37.61
MR	107.774
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.09582
PM7_Total_Energy_ev	-4127.23789
PM7_Electronic_Energy_ev	-34568.02929
PM7_Dipole_Debye	4.73779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	380.8
PM7_COSMO_Volue_cubic_ang	456.72
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.3731113989637307
OPENEYE_Name	6-chloro-2-(4-chlorophenyl)-~{N},~{N}-dipropyl-imidazo[1,2-a]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)C(=O)N(CCC)CCC)Cl
Canonical_SMILES	CCCN(C(=O)c1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl)CCC
InChI	1/C20H21Cl2N3O/c1-3-11-24(12-4-2)20(26)19-18(14-5-7-15(21)8-6-14)23-17-10-9-16(22)13-25(17)19/h5-10,13H,3-4,11-12H2,1-2H3
InChI_3D	1S/C20H21Cl2N3O/c1-3-11-24(12-4-2)20(26)19-18(14-5-7-15(21)8-6-14)23-17-10-9-16(22)13-25(17)19/h5-10,13H,3-4,11-12H2,1-2H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,11,10,19,20,12,5,6,13,9,7,8,14,25,26,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;;;s15;s16;s17;s18;s7d9;s8s9s12;s14s19s20;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;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;3.2346,2.9811,0;.4013,4.2867,0;3.4927,6.5774,0;.6092,3.3085,0;3.1836,5.6264,0;1.5874,3.5164,0;2.8746,4.6753,0;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;-.0877,4.1828,0;.8904,4.3906,0;.2974,4.7758,0;3.0172,6.732,0;3.6472,7.053,0;3.9682,6.4229,0;.7132,2.8195,0;.1201,3.2046,0;3.6592,5.4719,0;2.7081,5.7809,0;1.4834,4.0055,0;1.6913,3.0273,0;3.3501,4.5208,0;2.3991,4.8299,0;
Duplicates	CHEMBL104401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104401.sdf