CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192941_p7 (2535390)

Formula C₂₅H₃₆ClN₄O₂

MW 460.04

InChIKey BHAQDAXXYJDDMW-LBMTXQEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 3.248

PSA 69.64

MR 134.191

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.90508

PM7_Total_Energy_ev -5153.10163

PM7_Electronic_Energy_ev -48527.98082

PM7_Dipole_Debye 32.50722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev -3.893

PM7_COSMO_Area_square_ang 484.94

PM7_COSMO_Volue_cubic_ang 580.75

PM7_Electron_Affinity_ev 3.893

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 6.429

PM7_Global_Hardness_ev 3.2145

PM7_Global_Softness_ev 0.31109037175299425

PM7_Chemical_Potential_ev -7.1075

PM7_Electronigativity_ev 7.1075

PM7_Back_Donation_Energy_ev -0.803625

PM7_Electrophilicity_ev 7.857607131746772

OPENEYE_Name [4-[5-chloro-~{N}-ethyl-2-methyl-3-[(6-methyl-4-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]anilino]cyclohexyl]-dimethyl-ammonium

SMILES c1c(c(c(cc1Cl)N(C2CCC(CC2)[NH+](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)[NH+](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)/p+1/fC25H36ClN4O2/h27-29H/q+1

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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:3.4619,-3.0115,0;5.1969,-3.0115,0;3.4619,-2.0063,0;4.3294,-1.5088,0;5.1969,-2.0063,0;4.3294,-3.5192,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;2.5966,-1.505,0;5.7127,1.1829,0;7.0445,.0709,0;6.3569,1.9545,0;7.6887,.8424,0;6.0597,.245,0;7.3482,1.7882,0;4.3294,-.5088,0;-2.3856,2.3732,0;7.7957,-2.5025,0;8.3406,3.5425,0;7.3362,4.5381,0;1.7328,-.0038,0;6.929,-2.0038,0;0,2.0104,0;2.5981,-.505,0;6.0622,-1.505,0;7.3406,3.5381,0;0,-1,0;1.7299,-2.0038,0;4.3294,-4.5192,0;3.0282,-3.2602,0;5.6307,-3.2602,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2808,.931,0;5.39,1.5648,0;7.4778,-.1785,0;6.8737,-.3991,0;5.9228,2.2026,0;6.525,2.4254,0;8.1221,1.0918,0;8.0103,.4596,0;5.5676,.1565,0;7.8406,1.8752,0;4.8294,-.5088,0;4.3294,-.0088,0;3.8294,-.5088,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;8.0451,-2.0691,0;7.5464,-2.9359,0;8.2291,-2.7519,0;8.3384,4.0425,0;8.3427,3.0425,0;8.8405,3.5447,0;6.8362,4.5359,0;7.8362,4.5403,0;7.334,5.0381,0;1.4822,-.4364,0;1.9834,.4289,0;6.6796,-2.4371,0;7.1784,-1.5704,0;0,2.5104,0;3.0315,-.2556,0;6.8406,3.536,0;

Duplicates CHEMBL5192941_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p7.sdf

Formula	C₂₅H₃₆ClN₄O₂
MW	460.04
InChIKey	BHAQDAXXYJDDMW-LBMTXQEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	3.248
PSA	69.64
MR	134.191
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.90508
PM7_Total_Energy_ev	-5153.10163
PM7_Electronic_Energy_ev	-48527.98082
PM7_Dipole_Debye	32.50722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	-3.893
PM7_COSMO_Area_square_ang	484.94
PM7_COSMO_Volue_cubic_ang	580.75
PM7_Electron_Affinity_ev	3.893
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	6.429
PM7_Global_Hardness_ev	3.2145
PM7_Global_Softness_ev	0.31109037175299425
PM7_Chemical_Potential_ev	-7.1075
PM7_Electronigativity_ev	7.1075
PM7_Back_Donation_Energy_ev	-0.803625
PM7_Electrophilicity_ev	7.857607131746772
OPENEYE_Name	[4-[5-chloro-~{N}-ethyl-2-methyl-3-[(6-methyl-4-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]anilino]cyclohexyl]-dimethyl-ammonium
SMILES	c1c(c(c(cc1Cl)N(C2CCC(CC2)[NH+](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)[NH+](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)/p+1/fC25H36ClN4O2/h27-29H/q+1
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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:3.4619,-3.0115,0;5.1969,-3.0115,0;3.4619,-2.0063,0;4.3294,-1.5088,0;5.1969,-2.0063,0;4.3294,-3.5192,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;2.5966,-1.505,0;5.7127,1.1829,0;7.0445,.0709,0;6.3569,1.9545,0;7.6887,.8424,0;6.0597,.245,0;7.3482,1.7882,0;4.3294,-.5088,0;-2.3856,2.3732,0;7.7957,-2.5025,0;8.3406,3.5425,0;7.3362,4.5381,0;1.7328,-.0038,0;6.929,-2.0038,0;0,2.0104,0;2.5981,-.505,0;6.0622,-1.505,0;7.3406,3.5381,0;0,-1,0;1.7299,-2.0038,0;4.3294,-4.5192,0;3.0282,-3.2602,0;5.6307,-3.2602,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2808,.931,0;5.39,1.5648,0;7.4778,-.1785,0;6.8737,-.3991,0;5.9228,2.2026,0;6.525,2.4254,0;8.1221,1.0918,0;8.0103,.4596,0;5.5676,.1565,0;7.8406,1.8752,0;4.8294,-.5088,0;4.3294,-.0088,0;3.8294,-.5088,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;8.0451,-2.0691,0;7.5464,-2.9359,0;8.2291,-2.7519,0;8.3384,4.0425,0;8.3427,3.0425,0;8.8405,3.5447,0;6.8362,4.5359,0;7.8362,4.5403,0;7.334,5.0381,0;1.4822,-.4364,0;1.9834,.4289,0;6.6796,-2.4371,0;7.1784,-1.5704,0;0,2.5104,0;3.0315,-.2556,0;6.8406,3.536,0;
Duplicates	CHEMBL5192941_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192941_p7.sdf