CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197612_p7 (2540491)

Formula C₂₉H₃₄ClN₄O

MW 490.07

InChIKey GCLOESCDFMKFTD-CQWGZKDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.6659

PSA 49.67

MR 151.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.69543

PM7_Total_Energy_ev -5321.93417

PM7_Electronic_Energy_ev -51535.74818

PM7_Dipole_Debye 20.63245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.189

PM7_LUMO_Energy_ev -3.424

PM7_COSMO_Area_square_ang 502.11

PM7_COSMO_Volue_cubic_ang 608.52

PM7_Electron_Affinity_ev 3.424

PM7_Ionization_Energy_ev 11.189

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -7.3065

PM7_Electronigativity_ev 7.3065

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 6.8750730521571155

OPENEYE_Name 5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C)Cl

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C

InChI 1/C29H33ClN4O/c1-19-4-11-28(34-14-12-33(3)13-15-34)26-17-23(7-9-25(19)26)32-29(35)27-10-5-21(18-31-27)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H,32,35)/p+1/fC29H34ClN4O/h32-33H/q+1

InChI_3D 1S/C29H33ClN4O/c1-19-4-11-28(34-14-12-33(3)13-15-34)26-17-23(7-9-25(19)26)32-29(35)27-10-5-21(18-31-27)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H,32,35)/p+1/t23-/m0/s1

AuxInfo 1/1/N:27,28,29,3,2,5,21,1,19,6,4,24,25,22,23,7,20,8,13,14,9,16,26,10,11,12,17,15,18,35,30,33,32,31,34/E:(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;s14;;s8d17;s15s22s23;s24s25s29;s18s26;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s32;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;1.7284,-1.0038,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;.861,-1.5013,0;-6.4001,6.565,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;-2.1717,3.2489,0;-5.2032,5.3069,0;

Duplicates CHEMBL5197612_p7;CHEMBL5201444_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197612_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197612_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197612_p7.sdf

Formula	C₂₉H₃₄ClN₄O
MW	490.07
InChIKey	GCLOESCDFMKFTD-CQWGZKDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.6659
PSA	49.67
MR	151.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.69543
PM7_Total_Energy_ev	-5321.93417
PM7_Electronic_Energy_ev	-51535.74818
PM7_Dipole_Debye	20.63245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.189
PM7_LUMO_Energy_ev	-3.424
PM7_COSMO_Area_square_ang	502.11
PM7_COSMO_Volue_cubic_ang	608.52
PM7_Electron_Affinity_ev	3.424
PM7_Ionization_Energy_ev	11.189
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-7.3065
PM7_Electronigativity_ev	7.3065
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	6.8750730521571155
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C)Cl
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C
InChI	1/C29H33ClN4O/c1-19-4-11-28(34-14-12-33(3)13-15-34)26-17-23(7-9-25(19)26)32-29(35)27-10-5-21(18-31-27)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H,32,35)/p+1/fC29H34ClN4O/h32-33H/q+1
InChI_3D	1S/C29H33ClN4O/c1-19-4-11-28(34-14-12-33(3)13-15-34)26-17-23(7-9-25(19)26)32-29(35)27-10-5-21(18-31-27)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H,32,35)/p+1/t23-/m0/s1
AuxInfo	1/1/N:27,28,29,3,2,5,21,1,19,6,4,24,25,22,23,7,20,8,13,14,9,16,26,10,11,12,17,15,18,35,30,33,32,31,34/E:(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;s14;;s8d17;s15s22s23;s24s25s29;s18s26;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s32;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;1.7284,-1.0038,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;.861,-1.5013,0;-6.4001,6.565,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;-2.1717,3.2489,0;-5.2032,5.3069,0;
Duplicates	CHEMBL5197612_p7;CHEMBL5201444_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197612_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197612_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197612_p7.sdf