| DB01491_s0_p7 (1691) |
| Formula | C24H32NO |
| MW | 350.52 |
| InChIKey | SVDHSZFEQYXRDC-SUVJRFHPNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 3 |
| Number_Bonds | 60 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.01 |
| logP | 5.3684 |
| PSA | 21.51 |
| MR | 114.515 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 120.67891 |
| PM7_Total_Energy_ev | -3855.08215 |
| PM7_Electronic_Energy_ev | -36627.49235 |
| PM7_Dipole_Debye | 10.16469 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.025 |
| PM7_LUMO_Energy_ev | -3.204 |
| PM7_COSMO_Area_square_ang | 372.77 |
| PM7_COSMO_Volue_cubic_ang | 469.46 |
| PM7_Electron_Affinity_ev | 3.204 |
| PM7_Ionization_Energy_ev | 12.025 |
| PM7_Energy_Gap_ev | 8.821 |
| PM7_Global_Hardness_ev | 4.4105 |
| PM7_Global_Softness_ev | 0.22673166307674866 |
| PM7_Chemical_Potential_ev | -7.6145 |
| PM7_Electronigativity_ev | 7.6145 |
| PM7_Back_Donation_Energy_ev | -1.102625 |
| PM7_Electrophilicity_ev | 6.57302009409364 |
| OPENEYE_Name | (6~{S})-4,4-diphenyl-6-piperidin-1-ium-1-yl-heptan-3-one |
| SMILES | c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)[NH+]3CCCCC3 |
| Canonical_SMILES | CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+]1CCCCC1)C |
| InChI | 1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3/p+1/fC24H32NO/h25H/q+1 |
| InChI_3D | 1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3/p+1/t20-/m0/s1 |
| AuxInfo | 1/1/N:19,20,21,1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,22,23,11,12,13,24,25,26/E:(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s13s19;;s20s22;s11s12s13s22;s17s18s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;/rC:.4598,7.3011,0;-5.292,2.4555,0;-.4796,7.644,0;.6382,6.3171,0;-4.3526,2.1126,0;-5.4704,3.4395,0;-1.2484,6.9964,0;-.1305,5.6695,0;-3.5838,2.7603,0;-4.7017,4.0871,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0293,5.2919,0;-.3627,3.9931,0;-4.0449,5.4675,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-2.7202,6.5835,0;.8422,7.6233,0;-5.6744,2.1334,0;-.5667,8.1364,0;1.1086,6.1477,0;-4.2655,1.6203,0;-5.9408,3.6089,0;-1.7181,7.1679,0;-.0413,5.1775,0;-3.1141,2.5888,0;-4.7909,4.5791,0;.321,-.3833,0;-.321,-.3833,0;-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;-4.9415,4.7997,0;-5.1171,5.7842,0;-5.5216,5.2041,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;-3.9571,4.9753,0;-4.1326,5.9597,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;.3221,2.3928,0; |
| Duplicates | DB01491_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p7.sdf |