CHEMBL5199643_p7 (2542627) |
Formula | C29H41ClN5O |
MW | 511.13 |
InChIKey | YQCUSIGMTHKESF-UJAKDYAVNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 77 |
Number_Heavy_Atoms | 36 |
Number_Rings | 5 |
Number_Bonds | 81 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 3 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.27 |
logP | 5.4709 |
PSA | 52.05 |
MR | 161.795 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 121.33245 |
PM7_Total_Energy_ev | -5603.21321 |
PM7_Electronic_Energy_ev | -57680.87563 |
PM7_Dipole_Debye | 22.83776 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.714 |
PM7_LUMO_Energy_ev | -3.385 |
PM7_COSMO_Area_square_ang | 520.55 |
PM7_COSMO_Volue_cubic_ang | 643.37 |
PM7_Electron_Affinity_ev | 3.385 |
PM7_Ionization_Energy_ev | 9.714 |
PM7_Energy_Gap_ev | 6.329 |
PM7_Global_Hardness_ev | 3.1645 |
PM7_Global_Softness_ev | 0.31600568810238583 |
PM7_Chemical_Potential_ev | -6.5495 |
PM7_Electronigativity_ev | 6.5495 |
PM7_Back_Donation_Energy_ev | -0.791125 |
PM7_Electrophilicity_ev | 6.77768213777848 |
OPENEYE_Name | 4-(4-chloro-2-methyl-anilino)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]piperidine-1-carboxamide |
SMILES | c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4ccc(cc4C)Cl)N5CC[NH+](CC5)C |
Canonical_SMILES | C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1ccc(cc1C)Cl)C |
InChI | 1/C29H40ClN5O/c1-20-4-9-28(34-16-14-33(3)15-17-34)26-19-24(6-7-25(20)26)32-29(36)35-12-10-23(11-13-35)31-27-8-5-22(30)18-21(27)2/h4-5,8-9,18,23-24,31H,6-7,10-17,19H2,1-3H3,(H,32,36)/p+1/fC29H41ClN5O/h32-33H/q+1 |
InChI_3D | 1S/C29H40ClN5O/c1-20-4-9-28(34-16-14-33(3)15-17-34)26-19-24(6-7-25(20)26)32-29(36)35-12-10-23(11-13-35)31-27-8-5-22(30)18-21(27)2/h4-5,8-9,18,23-24,31H,6-7,10-17,19H2,1-3H3,(H,32,36)/p+1/t24-/m0/s1 |
AuxInfo | 1/1/N:27,28,29,1,4,16,14,3,2,17,18,19,20,23,24,21,22,5,15,8,9,12,26,25,6,7,11,10,13,36,33,34,32,30,31,35/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s1d6;s5;s2d7;s3d9;s4d5;;s6;s7;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s8;s9;;s10s21s22;s13s19s20;s23s24s29;s11s26;s13s25;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s32;/rC:-3.7852,7.3957,0;-4.1292,6.4507,0;.9434,-2.4709,0;.5987,-3.4151,0;-1.0311,-2.8201,0;-2.1529,6.8015,0;-2.4981,5.8569,0;-2.7993,7.5666,0;-.6864,-1.8759,0;-3.4874,5.6766,0;.2991,-1.706,0;-.3903,-3.5945,0;0,3.0104,0;-1.1678,6.9738,0;-1.8583,5.0847,0;-.5208,6.205,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0713,3.8614,0;-3.4412,3.2679,0;-5.4152,2.9169,0;-3.785,2.3235,0;-.866,5.2604,0;;-2.4576,8.5064,0;-1.3273,-1.1083,0;-6.291,1.2713,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;.642,-.7667,0;-.866,3.5104,0;.866,3.5104,0;-.7332,-4.5339,0;-4.106,7.7792,0;-4.6219,6.3653,0;1.4358,-2.3838,0;.9208,-3.7975,0;-1.5238,-2.905,0;-.7349,7.224,0;-1.3386,7.4437,0;-2.2923,4.8364,0;-1.688,4.6146,0;-.0879,5.9548,0;-.1996,6.5882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0704,4.3614,0;-5.5636,3.9487,0;-3.008,3.0183,0;-3.1205,3.6515,0;-5.8477,3.1678,0;-5.7381,2.5352,0;-3.7831,1.8235,0;-3.2925,2.2376,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-1.7111,-1.4287,0;-.9435,-.7878,0;-1.6478,-.7245,0;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.1345,-.6803,0;-1.299,3.2604,0;-4.6018,1.6738,0; |
Duplicates | CHEMBL5199643_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.sdf |