| CHEMBL5199885_m2_p0 (2542879) |
| Formula | C19H26ClN3 |
| MW | 331.89 |
| InChIKey | PGOIEJRQDWRZQU-UHFFFAOYNA-N |
| Entry_Date | 2023-10-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.2 |
| logP | 5.1982 |
| PSA | 42.98 |
| MR | 97.9141 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 22.60516 |
| PM7_Total_Energy_ev | -3510.28494 |
| PM7_Electronic_Energy_ev | -27916.98261 |
| PM7_Dipole_Debye | 2.60643 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.461 |
| PM7_LUMO_Energy_ev | -0.645 |
| PM7_COSMO_Area_square_ang | 371.53 |
| PM7_COSMO_Volue_cubic_ang | 422.33 |
| PM7_Electron_Affinity_ev | 0.645 |
| PM7_Ionization_Energy_ev | 8.461 |
| PM7_Energy_Gap_ev | 7.816 |
| PM7_Global_Hardness_ev | 3.908 |
| PM7_Global_Softness_ev | 0.25588536335721596 |
| PM7_Chemical_Potential_ev | -4.553 |
| PM7_Electronigativity_ev | 4.553 |
| PM7_Back_Donation_Energy_ev | -0.977 |
| PM7_Electrophilicity_ev | 2.6522273541453427 |
| OPENEYE_Name | ~{N}4-[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]cyclohexane-1,4-diamine |
| SMILES | c1cc(ccc1n2c(cc(c2C)CNC3CCC(CC3)N)C)Cl |
| Canonical_SMILES | N[C@@H]1CC[C@H](CC1)NCc1cc(n(c1C)c1ccc(cc1)Cl)C |
| InChI | 1/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3 |
| InChI_3D | 1S/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/t17-,18- |
| AuxInfo | 1/0/N:17,18,3,4,11,12,13,14,1,2,5,19,9,10,6,8,15,16,7,23,21,22,20/E:(3,4)(5,6)(7,8)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s11;s12;s11s12;s13s14;s9;s10;s6;s7s9s10;s15;s16s19;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;s22;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;3.1533,-5.0388,0;1.4859,-5.5183,0;2.8755,-4.0728,0;1.2081,-4.5523,0;2.4571,-5.7567,0;1.9015,-3.8246,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.0284,-1.417,0;.5008,1.5426,0;1.7481,-7.3566,0;2.6152,-2.2267,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;3.4468,-5.4437,0;3.6028,-4.8197,0;.9887,-5.5714,0;1.4524,-6.0172,0;3.3729,-4.0211,0;2.912,-3.5741,0;.9123,-4.1491,0;.7593,-4.7727,0;2.8716,-6.0364,0;1.4862,-3.5461,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.4333,-1.1236,0;1.6236,-1.7104,0;1.2509,-7.4097,0;2.0427,-7.7606,0;3.1125,-2.1751,0; |
| Duplicates | CHEMBL5199885_m2_p0;CHEMBL5222600_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p0.sdf |