CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194245_p7 (2536843)

Formula C₃₆H₄₃ClN₅O₂

MW 613.22

InChIKey GOLFYHIWNJVNRR-QDXSKEJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 7.8166

PSA 70.81

MR 190.992

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.99043

PM7_Total_Energy_ev -6785.03965

PM7_Electronic_Energy_ev -77745.52207

PM7_Dipole_Debye 29.66631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.106

PM7_LUMO_Energy_ev -3.509

PM7_COSMO_Area_square_ang 573.09

PM7_COSMO_Volue_cubic_ang 773.5

PM7_Electron_Affinity_ev 3.509

PM7_Ionization_Energy_ev 10.106

PM7_Energy_Gap_ev 6.597

PM7_Global_Hardness_ev 3.2985

PM7_Global_Softness_ev 0.3031681067151736

PM7_Chemical_Potential_ev -6.8075

PM7_Electronigativity_ev 6.8075

PM7_Back_Donation_Energy_ev -0.824625

PM7_Electrophilicity_ev 7.024716727300288

OPENEYE_Name ~{N}-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-4-ium-1-yl)anilino]-2-oxo-1-quinolyl]cyclohexyl]propanamide

SMILES c1ccc(c(c1)c2cc3ccc(cc3n(c2=O)C4CCC(CC4)NC(=O)CC)Nc5ccc(c(c5)C)N6CC[NH+](CC6)C)Cl

Canonical_SMILES CCC(=O)N[C@@H]1CC[C@H](CC1)n1c2cc(ccc2cc(c1=O)c1ccccc1Cl)Nc1ccc(c(c1)C)N1CC[N@H+](CC1)C

InChI 1/C36H42ClN5O2/c1-4-35(43)39-26-11-14-29(15-12-26)42-34-23-28(10-9-25(34)22-31(36(42)44)30-7-5-6-8-32(30)37)38-27-13-16-33(24(2)21-27)41-19-17-40(3)18-20-41/h5-10,13,16,21-23,26,29,38H,4,11-12,14-15,17-20H2,1-3H3,(H,39,43)/p+1/fC36H43ClN5O2/h39-40H/q+1

InChI_3D 1S/C36H42ClN5O2/c1-4-35(43)39-26-11-14-29(15-12-26)42-34-23-28(10-9-25(34)22-31(36(42)44)30-7-5-6-8-32(30)37)38-27-13-16-33(24(2)21-27)41-19-17-40(3)18-20-41/h5-10,13,16,21-23,26,29,38H,4,11-12,14-15,17-20H2,1-3H3,(H,39,43)/p+1/t26-,29-

AuxInfo 1/1/N:34,33,35,36,1,2,3,8,4,6,25,26,7,23,24,5,29,30,27,28,9,19,10,13,11,32,16,17,31,12,20,18,14,15,22,21,44,40,41,39,38,37,43,42/E:(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;;;s4;d3;s9;s5d13;s10d11;s7d9;s6d10;d8s12;s11;s12d19;s20;;;;s23;s24;;;s27;s28;s23s24;s25s26;s13;;;s22s34;s15s21s31;s14s27s28;s29s30s35;s16s17;s22s32;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s41;s39;/rC:6.0788,-.5167,0;6.0791,-1.5167,0;5.2156,-.0119,0;.8707,-.4993,0;-3.2524,-.8835,0;;-2.3834,-.3783,0;5.2072,-2.017,0;-3.2553,1.1217,0;.8707,1.5185,0;1.7371,0,0;4.3437,-.5122,0;-4.1244,.6165,0;-4.1185,-.3835,0;1.7414,1.0089,0;-2.3804,.6268,0;0,1.0089,0;4.3351,-1.5173,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.7788,7.05,0;2.2747,4.2019,0;3.6016,3.0841,0;2.9223,4.9707,0;4.2492,3.8528,0;-5.8492,-.3862,0;-4.9773,-1.886,0;-6.7181,-.8914,0;-5.8463,-2.3912,0;2.6176,3.2625,0;3.9129,4.8,0;-5.6438,1.4848,0;4.7788,9.05,0;-8.4447,-1.5942,0;4.7788,8.05,0;2.6125,1.5125,0;-4.9831,-.8861,0;-6.721,-1.8963,0;-.8675,1.5063,0;3.9128,6.55,0;4.3535,1.4968,0;5.6449,6.5501,0;3.4677,-2.015,0;6.5125,-.2679,0;6.5118,-1.7673,0;5.2176,.4881,0;.8712,-.9993,0;-3.2517,-1.3835,0;-.4326,-.2506,0;-1.9504,-.6283,0;5.2073,-2.517,0;-3.2583,1.6217,0;.8707,2.0185,0;2.6011,-1.0053,0;1.8417,3.9519,0;1.9537,4.5852,0;4.0339,2.8328,0;3.4288,2.6149,0;2.4893,5.2206,0;3.0924,5.4408,0;4.6837,4.1003,0;4.5691,3.4686,0;-5.5282,-.0029,0;-6.1714,-.0039,0;-4.8045,-2.3552,0;-4.4854,-1.7969,0;-6.8896,-.4217,0;-7.2106,-.9777,0;-6.1651,-2.7764,0;-5.523,-2.7726,0;2.1251,3.1762,0;4.4056,4.8849,0;-5.3957,1.9189,0;-5.8919,1.0507,0;-6.0779,1.7329,0;5.2788,9.0501,0;4.2788,9.05,0;4.7788,9.55,0;-8.3584,-1.1017,0;-8.531,-2.0867,0;-8.9372,-1.5079,0;5.2788,8.0501,0;4.2788,8.05,0;-.869,2.0063,0;3.4798,6.8,0;-6.8897,-2.367,0;

Duplicates CHEMBL5194245_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194245_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194245_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194245_p7.sdf

Formula	C₃₆H₄₃ClN₅O₂
MW	613.22
InChIKey	GOLFYHIWNJVNRR-QDXSKEJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	7.8166
PSA	70.81
MR	190.992
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.99043
PM7_Total_Energy_ev	-6785.03965
PM7_Electronic_Energy_ev	-77745.52207
PM7_Dipole_Debye	29.66631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.106
PM7_LUMO_Energy_ev	-3.509
PM7_COSMO_Area_square_ang	573.09
PM7_COSMO_Volue_cubic_ang	773.5
PM7_Electron_Affinity_ev	3.509
PM7_Ionization_Energy_ev	10.106
PM7_Energy_Gap_ev	6.597
PM7_Global_Hardness_ev	3.2985
PM7_Global_Softness_ev	0.3031681067151736
PM7_Chemical_Potential_ev	-6.8075
PM7_Electronigativity_ev	6.8075
PM7_Back_Donation_Energy_ev	-0.824625
PM7_Electrophilicity_ev	7.024716727300288
OPENEYE_Name	~{N}-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-4-ium-1-yl)anilino]-2-oxo-1-quinolyl]cyclohexyl]propanamide
SMILES	c1ccc(c(c1)c2cc3ccc(cc3n(c2=O)C4CCC(CC4)NC(=O)CC)Nc5ccc(c(c5)C)N6CC[NH+](CC6)C)Cl
Canonical_SMILES	CCC(=O)N[C@@H]1CC[C@H](CC1)n1c2cc(ccc2cc(c1=O)c1ccccc1Cl)Nc1ccc(c(c1)C)N1CC[N@H+](CC1)C
InChI	1/C36H42ClN5O2/c1-4-35(43)39-26-11-14-29(15-12-26)42-34-23-28(10-9-25(34)22-31(36(42)44)30-7-5-6-8-32(30)37)38-27-13-16-33(24(2)21-27)41-19-17-40(3)18-20-41/h5-10,13,16,21-23,26,29,38H,4,11-12,14-15,17-20H2,1-3H3,(H,39,43)/p+1/fC36H43ClN5O2/h39-40H/q+1
InChI_3D	1S/C36H42ClN5O2/c1-4-35(43)39-26-11-14-29(15-12-26)42-34-23-28(10-9-25(34)22-31(36(42)44)30-7-5-6-8-32(30)37)38-27-13-16-33(24(2)21-27)41-19-17-40(3)18-20-41/h5-10,13,16,21-23,26,29,38H,4,11-12,14-15,17-20H2,1-3H3,(H,39,43)/p+1/t26-,29-
AuxInfo	1/1/N:34,33,35,36,1,2,3,8,4,6,25,26,7,23,24,5,29,30,27,28,9,19,10,13,11,32,16,17,31,12,20,18,14,15,22,21,44,40,41,39,38,37,43,42/E:(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;;;s4;d3;s9;s5d13;s10d11;s7d9;s6d10;d8s12;s11;s12d19;s20;;;;s23;s24;;;s27;s28;s23s24;s25s26;s13;;;s22s34;s15s21s31;s14s27s28;s29s30s35;s16s17;s22s32;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s41;s39;/rC:6.0788,-.5167,0;6.0791,-1.5167,0;5.2156,-.0119,0;.8707,-.4993,0;-3.2524,-.8835,0;;-2.3834,-.3783,0;5.2072,-2.017,0;-3.2553,1.1217,0;.8707,1.5185,0;1.7371,0,0;4.3437,-.5122,0;-4.1244,.6165,0;-4.1185,-.3835,0;1.7414,1.0089,0;-2.3804,.6268,0;0,1.0089,0;4.3351,-1.5173,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.7788,7.05,0;2.2747,4.2019,0;3.6016,3.0841,0;2.9223,4.9707,0;4.2492,3.8528,0;-5.8492,-.3862,0;-4.9773,-1.886,0;-6.7181,-.8914,0;-5.8463,-2.3912,0;2.6176,3.2625,0;3.9129,4.8,0;-5.6438,1.4848,0;4.7788,9.05,0;-8.4447,-1.5942,0;4.7788,8.05,0;2.6125,1.5125,0;-4.9831,-.8861,0;-6.721,-1.8963,0;-.8675,1.5063,0;3.9128,6.55,0;4.3535,1.4968,0;5.6449,6.5501,0;3.4677,-2.015,0;6.5125,-.2679,0;6.5118,-1.7673,0;5.2176,.4881,0;.8712,-.9993,0;-3.2517,-1.3835,0;-.4326,-.2506,0;-1.9504,-.6283,0;5.2073,-2.517,0;-3.2583,1.6217,0;.8707,2.0185,0;2.6011,-1.0053,0;1.8417,3.9519,0;1.9537,4.5852,0;4.0339,2.8328,0;3.4288,2.6149,0;2.4893,5.2206,0;3.0924,5.4408,0;4.6837,4.1003,0;4.5691,3.4686,0;-5.5282,-.0029,0;-6.1714,-.0039,0;-4.8045,-2.3552,0;-4.4854,-1.7969,0;-6.8896,-.4217,0;-7.2106,-.9777,0;-6.1651,-2.7764,0;-5.523,-2.7726,0;2.1251,3.1762,0;4.4056,4.8849,0;-5.3957,1.9189,0;-5.8919,1.0507,0;-6.0779,1.7329,0;5.2788,9.0501,0;4.2788,9.05,0;4.7788,9.55,0;-8.3584,-1.1017,0;-8.531,-2.0867,0;-8.9372,-1.5079,0;5.2788,8.0501,0;4.2788,8.05,0;-.869,2.0063,0;3.4798,6.8,0;-6.8897,-2.367,0;
Duplicates	CHEMBL5194245_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194245_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194245_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194245_p7.sdf