CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187540_p7 (2529462)

Formula C₃₈H₄₄ClN₄O

MW 608.24

InChIKey GZFLRGSWHDFUPT-AUNXKAPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 7

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 2

XLogP3 0

XLogP 7.84

logP 8.322

PSA 49.67

MR 191.527

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.11789

PM7_Total_Energy_ev -6562.56562

PM7_Electronic_Energy_ev -70716.87459

PM7_Dipole_Debye 20.76515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.973

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 626.08

PM7_COSMO_Volue_cubic_ang 768.01

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 10.973

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -7.1895

PM7_Electronigativity_ev 7.1895

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 6.830832595480375

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

SMILES c1cc(ccc1c2ccc(c3c2CCC(C3)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)N6CC[NH+](CC6)C)C(C)(C)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)c1ccc(cc1)C(C)(C)C

InChI 1/C38H43ClN4O/c1-25-22-29(39)11-13-31(25)27-8-16-35(40-24-27)37(44)41-30-12-14-33-32(26-6-9-28(10-7-26)38(2,3)4)15-17-36(34(33)23-30)43-20-18-42(5)19-21-43/h6-11,13,15-17,22,24,30H,12,14,18-21,23H2,1-5H3,(H,41,44)/p+1/fC38H44ClN4O/h41-42H/q+1

InChI_3D 1S/C38H43ClN4O/c1-25-22-29(39)11-13-31(25)27-8-16-35(40-24-27)37(44)41-30-12-14-33-32(26-6-9-28(10-7-26)38(2,3)4)15-17-36(34(33)23-30)43-20-18-42(5)19-21-43/h6-11,13,15-17,22,24,30H,12,14,18-21,23H2,1-5H3,(H,41,44)/p+1/t30-/m0/s1

AuxInfo 1/1/N:33,34,35,36,37,1,2,5,6,7,9,27,4,25,3,10,8,30,31,28,29,11,26,12,20,13,14,19,22,32,16,15,17,18,23,21,24,38,44,39,42,41,40,43/E:(2,3,4)(6,7)(9,10)(18,19)(20,21)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;d5;;;s1d2;s5d12;s3s13;s4s14;d15;s17;s6d7;s11d16;s8d18;s9d11;s10;s23;s17;s18;s25;;;s28;s29;s26s27;s20;;;;;s19s34s35s36;s12d23;s21s28s29;s30s31s37;s24s32;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s42;s41;/rC:-6.6577,6.2246,0;-6.361,7.934,0;-3.6564,7.4652,0;2.5981,.4975,0;;-7.6481,6.3965,0;-7.3514,8.1059,0;-2.6654,7.2936,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-6.0192,6.9942,0;.8675,.4975,0;-4.295,6.695,0;1.7328,-.0038,0;-3.9528,5.7536,0;-2.9617,5.5832,0;-8,7.338,0;1.7284,-1.0038,0;-2.3132,6.3517,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.5923,4.9848,0;-2.6101,4.6441,0;-4.2472,4.041,0;-.9856,5.2415,0;-.6895,6.9508,0;.0048,5.0699,0;.3008,6.7793,0;-3.2561,3.8707,0;.861,-1.5013,0;-9.8952,6.652,0;-9.5532,8.6225,0;-10.7095,7.8082,0;1.7792,4.4986,0;-9.7242,7.6372,0;0,2.0104,0;-1.3279,6.1811,0;.6528,5.838,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;-6.4848,5.7555,0;-6.0401,8.3175,0;-3.8294,7.9343,0;2.5981,.9975,0;0,-.5,0;-7.9673,6.0116,0;-7.5223,8.5758,0;-2.3463,7.6785,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.0247,4.7337,0;-4.915,5.3667,0;-2.1788,4.897,0;-2.287,4.2625,0;-4.2455,3.541,0;-4.7394,3.953,0;-1.4779,5.1541,0;-.9845,4.7415,0;-.5204,7.4213,0;-1.1237,7.1987,0;-.1657,4.5999,0;.4376,4.8196,0;.7926,6.8695,0;.2984,7.2793,0;-3.4254,3.4002,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-9.4026,6.5665,0;-10.3878,6.7375,0;-9.9807,6.1593,0;-10.0459,8.708,0;-9.0606,8.537,0;-9.4677,9.1151,0;-10.795,7.3156,0;-10.624,8.3009,0;-11.2021,7.8937,0;1.3965,4.1768,0;2.1619,4.8205,0;2.101,4.116,0;-1.3057,3.2514,0;1.0846,6.0901,0;

Duplicates CHEMBL5187540_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187540_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187540_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187540_p7.sdf

Formula	C₃₈H₄₄ClN₄O
MW	608.24
InChIKey	GZFLRGSWHDFUPT-AUNXKAPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	7
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	2
XLogP3	0
XLogP	7.84
logP	8.322
PSA	49.67
MR	191.527
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.11789
PM7_Total_Energy_ev	-6562.56562
PM7_Electronic_Energy_ev	-70716.87459
PM7_Dipole_Debye	20.76515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.973
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	626.08
PM7_COSMO_Volue_cubic_ang	768.01
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	10.973
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-7.1895
PM7_Electronigativity_ev	7.1895
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	6.830832595480375
OPENEYE_Name	~{N}-[(2~{S})-5-(4-~{tert}-butylphenyl)-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-5-(4-chloro-2-methyl-phenyl)pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(c3c2CCC(C3)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)N6CC[NH+](CC6)C)C(C)(C)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)c1ccc(cc1)C(C)(C)C
InChI	1/C38H43ClN4O/c1-25-22-29(39)11-13-31(25)27-8-16-35(40-24-27)37(44)41-30-12-14-33-32(26-6-9-28(10-7-26)38(2,3)4)15-17-36(34(33)23-30)43-20-18-42(5)19-21-43/h6-11,13,15-17,22,24,30H,12,14,18-21,23H2,1-5H3,(H,41,44)/p+1/fC38H44ClN4O/h41-42H/q+1
InChI_3D	1S/C38H43ClN4O/c1-25-22-29(39)11-13-31(25)27-8-16-35(40-24-27)37(44)41-30-12-14-33-32(26-6-9-28(10-7-26)38(2,3)4)15-17-36(34(33)23-30)43-20-18-42(5)19-21-43/h6-11,13,15-17,22,24,30H,12,14,18-21,23H2,1-5H3,(H,41,44)/p+1/t30-/m0/s1
AuxInfo	1/1/N:33,34,35,36,37,1,2,5,6,7,9,27,4,25,3,10,8,30,31,28,29,11,26,12,20,13,14,19,22,32,16,15,17,18,23,21,24,38,44,39,42,41,40,43/E:(2,3,4)(6,7)(9,10)(18,19)(20,21)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;d5;;;s1d2;s5d12;s3s13;s4s14;d15;s17;s6d7;s11d16;s8d18;s9d11;s10;s23;s17;s18;s25;;;s28;s29;s26s27;s20;;;;;s19s34s35s36;s12d23;s21s28s29;s30s31s37;s24s32;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s42;s41;/rC:-6.6577,6.2246,0;-6.361,7.934,0;-3.6564,7.4652,0;2.5981,.4975,0;;-7.6481,6.3965,0;-7.3514,8.1059,0;-2.6654,7.2936,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-6.0192,6.9942,0;.8675,.4975,0;-4.295,6.695,0;1.7328,-.0038,0;-3.9528,5.7536,0;-2.9617,5.5832,0;-8,7.338,0;1.7284,-1.0038,0;-2.3132,6.3517,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.5923,4.9848,0;-2.6101,4.6441,0;-4.2472,4.041,0;-.9856,5.2415,0;-.6895,6.9508,0;.0048,5.0699,0;.3008,6.7793,0;-3.2561,3.8707,0;.861,-1.5013,0;-9.8952,6.652,0;-9.5532,8.6225,0;-10.7095,7.8082,0;1.7792,4.4986,0;-9.7242,7.6372,0;0,2.0104,0;-1.3279,6.1811,0;.6528,5.838,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;-6.4848,5.7555,0;-6.0401,8.3175,0;-3.8294,7.9343,0;2.5981,.9975,0;0,-.5,0;-7.9673,6.0116,0;-7.5223,8.5758,0;-2.3463,7.6785,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.0247,4.7337,0;-4.915,5.3667,0;-2.1788,4.897,0;-2.287,4.2625,0;-4.2455,3.541,0;-4.7394,3.953,0;-1.4779,5.1541,0;-.9845,4.7415,0;-.5204,7.4213,0;-1.1237,7.1987,0;-.1657,4.5999,0;.4376,4.8196,0;.7926,6.8695,0;.2984,7.2793,0;-3.4254,3.4002,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-9.4026,6.5665,0;-10.3878,6.7375,0;-9.9807,6.1593,0;-10.0459,8.708,0;-9.0606,8.537,0;-9.4677,9.1151,0;-10.795,7.3156,0;-10.624,8.3009,0;-11.2021,7.8937,0;1.3965,4.1768,0;2.1619,4.8205,0;2.101,4.116,0;-1.3057,3.2514,0;1.0846,6.0901,0;
Duplicates	CHEMBL5187540_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187540_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187540_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187540_p7.sdf