| DB07618_p7_t0 (7096) |
| Formula | C24H33N5O2 |
| MW | 423.56 |
| InChIKey | AITZHKQVQNLKHI-JBOYWEQONA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 68 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.88 |
| logP | 2.7863 |
| PSA | 106.93 |
| MR | 127.123 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 339.05751 |
| PM7_Total_Energy_ev | -4898.82973 |
| PM7_Electronic_Energy_ev | -44394.29499 |
| PM7_Dipole_Debye | 53.61458 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.956 |
| PM7_LUMO_Energy_ev | -6.708 |
| PM7_COSMO_Area_square_ang | 448.67 |
| PM7_COSMO_Volue_cubic_ang | 516.33 |
| PM7_Electron_Affinity_ev | 6.708 |
| PM7_Ionization_Energy_ev | 12.956 |
| PM7_Energy_Gap_ev | 6.248 |
| PM7_Global_Hardness_ev | 3.124 |
| PM7_Global_Softness_ev | 0.3201024327784891 |
| PM7_Chemical_Potential_ev | -9.832 |
| PM7_Electronigativity_ev | 9.832 |
| PM7_Back_Donation_Energy_ev | -0.781 |
| PM7_Electrophilicity_ev | 15.471866837387964 |
| OPENEYE_Name | [1-[2-[(3-cyclohexyl-4-oxo-2~{H}-indeno[1,2-c]pyrazol-5-yl)amino]-2-oxo-ethyl]piperidin-1-ium-4-yl]methylammonium |
| SMILES | c1cc-2c(c(c1)NC(=O)C[NH+]3CCC(CC3)C[NH3+])C(=O)c4c2n[nH]c4C5CCCCC5 |
| Canonical_SMILES | [NH3+]C[C@@H]1CC[N@H+](CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1 |
| InChI | 1/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)/p+2/fC24H33N5O2/h25-27,29H/q+2 |
| InChI_3D | 1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)/p+2 |
| AuxInfo | 1/1/N:12,13,14,1,15,16,2,3,17,18,19,20,24,23,22,21,4,7,11,5,6,9,8,10,28,29,26,25,27,31,30/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s4s6;d6;s5s6;;;s12;s12;s13;s14;;;s17;s18;s9s15s16;s17s18;s11;s22;d8;s9s25;s19s20s23;s24;s7s11;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s26;s28;s28;s29;s27;s28;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8635,-.5043,0;2.6984,1.3061,0;4.2422,.8118,0;2.6967,-.3194,0;-.013,-1.9982,0;6.1533,-2.1602,0;5.1906,-1.8896,0;6.8731,-1.466,0;4.9451,-.9149,0;6.6276,-.4912,0;1.6017,-5.3577,0;.267,-6.4662,0;.9594,-4.5844,0;-.3753,-5.6929,0;5.6624,-.2107,0;1.2522,-6.2947,0;-.02,-2.9982,0;1.2451,-8.0447,0;3.2838,2.1191,0;4.2379,1.8138,0;-.0323,-4.7481,0;1.241,-9.0447,0;.8565,-1.5043,0;3.0051,-1.2706,0;-.8755,-1.4921,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;6.5583,-2.4536,0;5.9356,-2.6104,0;5.1405,-2.3871,0;4.692,-1.9262,0;7.3296,-1.262,0;7.1529,-1.8804,0;4.4893,-1.1202,0;4.663,-.5021,0;6.6807,.006,0;7.1264,-.4561,0;2.0329,-5.6107,0;1.9254,-4.9766,0;-.167,-6.7145,0;.4365,-6.9366,0;1.3942,-4.3375,0;.7927,-4.1131,0;-.808,-5.4425,0;-.6978,-6.075,0;5.8814,.2388,0;1.7441,-6.3845,0;-.52,-2.9947,0;.48,-3.0017,0;.7451,-8.0426,0;1.7451,-8.0467,0;4.6411,2.1095,0;.741,-9.0426,0;1.741,-9.0467,0;1.2877,-1.7573,0;-.5244,-4.6598,0;1.239,-9.5446,0; |
| Duplicates | DB07618_p7_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p7_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p7_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p7_t0.sdf |