CHEMBL5199835_p7 (2542829) |
Formula | C34H45ClN7O6S |
MW | 715.29 |
InChIKey | DCDSOQNVCXEQMV-SVSUBLNPNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 94 |
Number_Heavy_Atoms | 49 |
Number_Rings | 4 |
Number_Bonds | 97 |
Rotat_Bonds | 19 |
Unbranched_Chain | 6 |
Chiral_Centers | 0 |
ONatoms | 13 |
HB_Donor | 5 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 13 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 3.43 |
logP | 7.1422 |
PSA | 181.3 |
MR | 195.588 |
ABS | 0.17 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -66.95469 |
PM7_Total_Energy_ev | -8297.36373 |
PM7_Electronic_Energy_ev | -95323.78116 |
PM7_Dipole_Debye | 27.38373 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.487 |
PM7_LUMO_Energy_ev | -3.512 |
PM7_COSMO_Area_square_ang | 618.91 |
PM7_COSMO_Volue_cubic_ang | 863.1 |
PM7_Electron_Affinity_ev | 3.512 |
PM7_Ionization_Energy_ev | 10.487 |
PM7_Energy_Gap_ev | 6.975 |
PM7_Global_Hardness_ev | 3.4875 |
PM7_Global_Softness_ev | 0.2867383512544803 |
PM7_Chemical_Potential_ev | -6.9995 |
PM7_Electronigativity_ev | 6.9995 |
PM7_Back_Donation_Energy_ev | -0.871875 |
PM7_Electrophilicity_ev | 7.02408605734767 |
OPENEYE_Name | methyl 6-[[1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidin-1-ium-4-carbonyl]amino]hexanoate |
SMILES | c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)C[NH+]4CCC(CC4)C(=O)NCCCCCC(=O)OC)Cl)S(=O)(=O)C(C)C |
Canonical_SMILES | COC(=O)CCCCCNC(=O)[C@@H]1CC[N@@H+](CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl |
InChI | 1/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/p+1/fC34H45ClN7O6S/h36,38-40,42H/q+1 |
InChI_3D | 1S/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/p+1 |
AuxInfo | 1/1/N:25,26,27,31,30,1,2,32,3,8,29,6,7,4,5,20,21,33,22,23,9,28,34,24,11,10,14,12,13,18,19,15,17,16,49,41,35,40,39,38,36,37,43,44,42,45,46,47,48/E:(1,2)(12,13)(14,15)(16,17)(19,20)(46,47)/F:m/E:m/CRV:49.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;;s18;s19;s29;s30;s31;s32;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s18;s17s33;d17;d18;d19;;;s19s27;s13s34d45d46;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;s37;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;2.1984,12.0517,0;3.4813,6.0105,0;1.332,18.5517,0;1.8528,9.3633,0;3.1829,10.4773,0;2.4982,8.5927,0;3.8283,9.7067,0;2.1984,10.3017,0;-.8632,-4.5104,0;.5039,-4.8724,0;-.4,18.5516,0;3.4842,7.0105,0;1.3321,17.5517,0;1.3321,16.5517,0;1.3322,15.5517,0;1.3322,14.5517,0;1.3323,13.5517,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4893,8.7605,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;1.3323,12.5517,0;3.0644,12.5517,0;4.3459,5.508,0;2.198,19.0517,0;.3634,-2.6407,0;1.3685,-4.3698,0;.466,19.0516,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;1.4205,9.6145,0;1.5307,8.9809,0;3.6159,10.7273,0;3.0114,10.947,0;2.0645,8.3439,0;2.667,8.122,0;4.2621,9.458,0;4.1493,10.09,0;1.7062,10.3895,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;-.65,18.9846,0;-.15,18.1186,0;-.833,18.3016,0;3.9842,7.009,0;2.9842,7.0119,0;1.8321,17.5517,0;.8321,17.5516,0;1.8321,16.5517,0;.8321,16.5516,0;1.8322,15.5517,0;.8322,15.5517,0;1.8322,14.5517,0;.8322,14.5517,0;1.8323,13.5517,0;.8323,13.5517,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;.8993,12.3017,0;3.9818,8.6742,0; |
Duplicates | CHEMBL5199835_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.sdf |