CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189521_p7 (2531611)

Formula C₃₄H₄₄ClN₅O

MW 574.21

InChIKey FTHARCUSLAFEFI-FMKHTIOQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 2

XLogP3 0

XLogP 5.11

logP 6.3188

PSA 54.11

MR 181.482

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 336.24144

PM7_Total_Energy_ev -6249.31502

PM7_Electronic_Energy_ev -65494.42707

PM7_Dipole_Debye 47.39484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.055

PM7_LUMO_Energy_ev -5.415

PM7_COSMO_Area_square_ang 603.7

PM7_COSMO_Volue_cubic_ang 727.54

PM7_Electron_Affinity_ev 5.415

PM7_Ionization_Energy_ev 12.055

PM7_Energy_Gap_ev 6.64

PM7_Global_Hardness_ev 3.32

PM7_Global_Softness_ev 0.30120481927710846

PM7_Chemical_Potential_ev -8.735

PM7_Electronigativity_ev 8.735

PM7_Back_Donation_Energy_ev -0.83

PM7_Electrophilicity_ev 11.490997740963856

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

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C6CC[NH+](CC6)C)CC3)C)Cl

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

InChI 1/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/p+2/fC34H44ClN5O/h37-39H/q+2

InChI_3D 1S/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/p+2/t27-/m0/s1

AuxInfo 1/1/N:32,33,34,2,5,21,1,19,3,6,4,22,23,24,25,28,29,26,27,7,20,8,14,30,9,16,31,10,11,12,13,17,15,18,41,35,39,37,38,36,40/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s7d10;s4d13;s5d7;s6;s17;s12;s13;s19;;;s22;s23;;;s26;s27;s11s22s23;s20s21;s14;;;s8d17;s15s26s27;s24s25s33;s28s29s34;s18s31;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;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s39;s37;s38;/rC:2.5981,.4975,0;;-3.6564,7.4652,0;-2.6654,7.2936,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-4.295,6.695,0;-3.9528,5.7536,0;-2.9617,5.5832,0;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;-7.0029,6.8141,0;-5.6779,7.9342,0;-7.6518,7.5818,0;-6.3268,8.7019,0;-.9856,5.2415,0;-.6895,6.9508,0;.0048,5.0699,0;.3008,6.7793,0;-6.0192,6.9942,0;-3.2561,3.8707,0;.861,-1.5013,0;-9.0422,8.8237,0;1.7792,4.4986,0;0,2.0104,0;-1.3279,6.1811,0;-7.3171,8.5296,0;.6528,5.838,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-3.8294,7.9343,0;-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;-6.8292,6.3452,0;-7.4347,6.5621,0;-5.3575,8.3181,0;-5.2444,7.685,0;-7.9711,7.197,0;-8.0867,7.8285,0;-6.4977,9.1718,0;-5.8943,8.9526,0;-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;-6.0169,6.4943,0;-3.4254,3.4002,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-9.1262,8.3308,0;-8.9581,9.3166,0;-9.5351,8.9078,0;1.3965,4.1768,0;2.1619,4.8205,0;2.101,4.116,0;-1.3057,3.2514,0;-7.318,9.0296,0;1.0846,6.0901,0;

Duplicates CHEMBL5189521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p7.sdf

Formula	C₃₄H₄₄ClN₅O
MW	574.21
InChIKey	FTHARCUSLAFEFI-FMKHTIOQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	2
XLogP3	0
XLogP	5.11
logP	6.3188
PSA	54.11
MR	181.482
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	336.24144
PM7_Total_Energy_ev	-6249.31502
PM7_Electronic_Energy_ev	-65494.42707
PM7_Dipole_Debye	47.39484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.055
PM7_LUMO_Energy_ev	-5.415
PM7_COSMO_Area_square_ang	603.7
PM7_COSMO_Volue_cubic_ang	727.54
PM7_Electron_Affinity_ev	5.415
PM7_Ionization_Energy_ev	12.055
PM7_Energy_Gap_ev	6.64
PM7_Global_Hardness_ev	3.32
PM7_Global_Softness_ev	0.30120481927710846
PM7_Chemical_Potential_ev	-8.735
PM7_Electronigativity_ev	8.735
PM7_Back_Donation_Energy_ev	-0.83
PM7_Electrophilicity_ev	11.490997740963856
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-8-(4-methylpiperazin-4-ium-1-yl)-5-(1-methylpiperidin-1-ium-4-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C6CC[NH+](CC6)C)CC3)C)Cl
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)[C@@H]1CC[N@H+](CC1)C
InChI	1/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/p+2/fC34H44ClN5O/h37-39H/q+2
InChI_3D	1S/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/p+2/t27-/m0/s1
AuxInfo	1/1/N:32,33,34,2,5,21,1,19,3,6,4,22,23,24,25,28,29,26,27,7,20,8,14,30,9,16,31,10,11,12,13,17,15,18,41,35,39,37,38,36,40/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s7d10;s4d13;s5d7;s6;s17;s12;s13;s19;;;s22;s23;;;s26;s27;s11s22s23;s20s21;s14;;;s8d17;s15s26s27;s24s25s33;s28s29s34;s18s31;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;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s39;s37;s38;/rC:2.5981,.4975,0;;-3.6564,7.4652,0;-2.6654,7.2936,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-4.295,6.695,0;-3.9528,5.7536,0;-2.9617,5.5832,0;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;-7.0029,6.8141,0;-5.6779,7.9342,0;-7.6518,7.5818,0;-6.3268,8.7019,0;-.9856,5.2415,0;-.6895,6.9508,0;.0048,5.0699,0;.3008,6.7793,0;-6.0192,6.9942,0;-3.2561,3.8707,0;.861,-1.5013,0;-9.0422,8.8237,0;1.7792,4.4986,0;0,2.0104,0;-1.3279,6.1811,0;-7.3171,8.5296,0;.6528,5.838,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-3.8294,7.9343,0;-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;-6.8292,6.3452,0;-7.4347,6.5621,0;-5.3575,8.3181,0;-5.2444,7.685,0;-7.9711,7.197,0;-8.0867,7.8285,0;-6.4977,9.1718,0;-5.8943,8.9526,0;-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;-6.0169,6.4943,0;-3.4254,3.4002,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-9.1262,8.3308,0;-8.9581,9.3166,0;-9.5351,8.9078,0;1.3965,4.1768,0;2.1619,4.8205,0;2.101,4.116,0;-1.3057,3.2514,0;-7.318,9.0296,0;1.0846,6.0901,0;
Duplicates	CHEMBL5189521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p7.sdf