CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192941_p0 (2535389)

Formula C₂₅H₃₅ClN₄O₂

MW 459.03

InChIKey BHAQDAXXYJDDMW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.6651

PSA 68.44

MR 132.933

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.90097

PM7_Total_Energy_ev -5145.80347

PM7_Electronic_Energy_ev -48165.48396

PM7_Dipole_Debye 9.29404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 480.9

PM7_COSMO_Volue_cubic_ang 579.13

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.2926122448979593

OPENEYE_Name 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethyl-amino]-2-methyl-~{N}-[(6-methyl-4-oxo-1~{H}-pyridin-3-yl)methyl]benzamide

SMILES c1c(c(c(cc1Cl)N(C2CCC(CC2)N(C)C)CC)C)C(=O)NCc3c[nH]c(cc3=O)C

Canonical_SMILES CCN(c1cc(Cl)cc(c1C)C(=O)NCc1c[nH]c(cc1=O)C)[C@@H]1CC[C@H](CC1)N(C)C

InChI 1/C25H35ClN4O2/c1-6-30(21-9-7-20(8-10-21)29(4)5)23-13-19(26)12-22(17(23)3)25(32)28-15-18-14-27-16(2)11-24(18)31/h11-14,20-21H,6-10,15H2,1-5H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C25H35ClN4O2/c1-6-30(21-9-7-20(8-10-21)29(4)5)23-13-19(26)12-22(17(23)3)25(32)28-15-18-14-27-16(2)11-24(18)31/h11-14,20-21H,6-10,15H2,1-5H3,(H,27,31)(H,28,32)/t20-,21-

AuxInfo 1/1/N:21,20,19,22,23,25,15,16,13,14,7,1,2,8,24,10,4,9,6,18,17,3,5,11,12,32,26,27,29,28,30,31/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;;;d8;d7;s7s9;s3;;;s13;s14;s13s14;s15s16;s4;s10;;;;s9;s21;s8s10;s12s24;s5s17s25;s18s22s23;d11;d12;s6;s1;s2;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;/rC:4.1109,-3.3874,0;5.8459,-3.3874,0;4.1109,-2.3822,0;4.9784,-1.8847,0;5.8459,-2.3822,0;4.9784,-3.8951,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;2.5966,-1.505,0;6.3617,.8069,0;7.6934,-.3051,0;7.0059,1.5785,0;8.3377,.4665,0;6.7087,-.131,0;7.9972,1.4122,0;4.9784,-.8847,0;-2.3856,2.3732,0;8.4447,-2.8784,0;7.1213,3.6584,0;8.8534,3.666,0;1.7328,-.0038,0;7.578,-2.3797,0;0,2.0104,0;2.5981,-.505,0;6.7112,-1.881,0;7.9895,3.1622,0;0,-1,0;1.7299,-2.0038,0;4.9784,-4.8951,0;3.6772,-3.6361,0;6.2797,-3.6361,0;-1.3001,.2469,0;1.3012,1.7514,0;5.9297,.5551,0;6.039,1.1889,0;8.1268,-.5545,0;7.5227,-.775,0;6.5718,1.8266,0;7.1739,2.0494,0;8.7711,.7158,0;8.6593,.0836,0;6.2166,-.2194,0;8.4896,1.4993,0;5.4784,-.8847,0;4.9784,-.3847,0;4.4784,-.8847,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;8.6941,-2.4451,0;8.1953,-3.3118,0;8.8781,-3.1278,0;6.8732,3.2243,0;7.3694,4.0925,0;6.6872,3.9065,0;8.6015,4.0979,0;9.1053,3.2341,0;9.2853,3.9179,0;1.4822,-.4364,0;1.9834,.4289,0;7.3286,-2.8131,0;7.8273,-1.9463,0;0,2.5104,0;3.0315,-.2556,0;

Duplicates CHEMBL5192941_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p0.sdf

Formula	C₂₅H₃₅ClN₄O₂
MW	459.03
InChIKey	BHAQDAXXYJDDMW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.6651
PSA	68.44
MR	132.933
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.90097
PM7_Total_Energy_ev	-5145.80347
PM7_Electronic_Energy_ev	-48165.48396
PM7_Dipole_Debye	9.29404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	480.9
PM7_COSMO_Volue_cubic_ang	579.13
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.2926122448979593
OPENEYE_Name	5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethyl-amino]-2-methyl-~{N}-[(6-methyl-4-oxo-1~{H}-pyridin-3-yl)methyl]benzamide
SMILES	c1c(c(c(cc1Cl)N(C2CCC(CC2)N(C)C)CC)C)C(=O)NCc3c[nH]c(cc3=O)C
Canonical_SMILES	CCN(c1cc(Cl)cc(c1C)C(=O)NCc1c[nH]c(cc1=O)C)[C@@H]1CC[C@H](CC1)N(C)C
InChI	1/C25H35ClN4O2/c1-6-30(21-9-7-20(8-10-21)29(4)5)23-13-19(26)12-22(17(23)3)25(32)28-15-18-14-27-16(2)11-24(18)31/h11-14,20-21H,6-10,15H2,1-5H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C25H35ClN4O2/c1-6-30(21-9-7-20(8-10-21)29(4)5)23-13-19(26)12-22(17(23)3)25(32)28-15-18-14-27-16(2)11-24(18)31/h11-14,20-21H,6-10,15H2,1-5H3,(H,27,31)(H,28,32)/t20-,21-
AuxInfo	1/1/N:21,20,19,22,23,25,15,16,13,14,7,1,2,8,24,10,4,9,6,18,17,3,5,11,12,32,26,27,29,28,30,31/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;;;d8;d7;s7s9;s3;;;s13;s14;s13s14;s15s16;s4;s10;;;;s9;s21;s8s10;s12s24;s5s17s25;s18s22s23;d11;d12;s6;s1;s2;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;/rC:4.1109,-3.3874,0;5.8459,-3.3874,0;4.1109,-2.3822,0;4.9784,-1.8847,0;5.8459,-2.3822,0;4.9784,-3.8951,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;2.5966,-1.505,0;6.3617,.8069,0;7.6934,-.3051,0;7.0059,1.5785,0;8.3377,.4665,0;6.7087,-.131,0;7.9972,1.4122,0;4.9784,-.8847,0;-2.3856,2.3732,0;8.4447,-2.8784,0;7.1213,3.6584,0;8.8534,3.666,0;1.7328,-.0038,0;7.578,-2.3797,0;0,2.0104,0;2.5981,-.505,0;6.7112,-1.881,0;7.9895,3.1622,0;0,-1,0;1.7299,-2.0038,0;4.9784,-4.8951,0;3.6772,-3.6361,0;6.2797,-3.6361,0;-1.3001,.2469,0;1.3012,1.7514,0;5.9297,.5551,0;6.039,1.1889,0;8.1268,-.5545,0;7.5227,-.775,0;6.5718,1.8266,0;7.1739,2.0494,0;8.7711,.7158,0;8.6593,.0836,0;6.2166,-.2194,0;8.4896,1.4993,0;5.4784,-.8847,0;4.9784,-.3847,0;4.4784,-.8847,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;8.6941,-2.4451,0;8.1953,-3.3118,0;8.8781,-3.1278,0;6.8732,3.2243,0;7.3694,4.0925,0;6.6872,3.9065,0;8.6015,4.0979,0;9.1053,3.2341,0;9.2853,3.9179,0;1.4822,-.4364,0;1.9834,.4289,0;7.3286,-2.8131,0;7.8273,-1.9463,0;0,2.5104,0;3.0315,-.2556,0;
Duplicates	CHEMBL5192941_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p0.sdf