| DB07846_s0_t0 (7338) |
| Formula | C22H27N3O3 |
| MW | 381.47 |
| InChIKey | MVHRCJQCKYPDRL-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 59 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.1 |
| logP | 4.2298 |
| PSA | 61.8 |
| MR | 117.711 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -32.11777 |
| PM7_Total_Energy_ev | -4509.22052 |
| PM7_Electronic_Energy_ev | -38583.48546 |
| PM7_Dipole_Debye | 5.78588 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.26 |
| PM7_LUMO_Energy_ev | -0.188 |
| PM7_COSMO_Area_square_ang | 399.18 |
| PM7_COSMO_Volue_cubic_ang | 469.87 |
| PM7_Electron_Affinity_ev | 0.188 |
| PM7_Ionization_Energy_ev | 8.26 |
| PM7_Energy_Gap_ev | 8.072 |
| PM7_Global_Hardness_ev | 4.036 |
| PM7_Global_Softness_ev | 0.24777006937561943 |
| PM7_Chemical_Potential_ev | -4.224 |
| PM7_Electronigativity_ev | 4.224 |
| PM7_Back_Donation_Energy_ev | -1.009 |
| PM7_Electrophilicity_ev | 2.210378592666006 |
| OPENEYE_Name | [(3~{S},3~{a}~{R},4~{R},8~{b}~{R})-3,4,8~{b}-trimethyl-3-oxido-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-(2-ethylphenyl)carbamate |
| SMILES | c1ccc(c(c1)CC)NC(=O)Oc2ccc3c(c2)C4(CC[N+](C4N3C)(C)[O-])C |
| Canonical_SMILES | CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@+]([C@H]1N2C)(C)O |
| InChI | 1/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/f/h23H |
| InChI_3D | 1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20,27H,5,12-13H2,1-4H3/p+1/t20-,22-,25+/m1/s1 |
| AuxInfo | 1/1/N:19,18,20,21,22,1,2,3,5,6,4,14,15,7,9,12,8,11,10,16,13,17,24,23,25,27,26,28/F:m/CRV:25+1,27-1/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d8;d5s9;s6d7;;;s14;;s8s14s16;s17;;;;s9s19;s10s16s20;s11s13;s15s16s21;s25;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:-5.2027,.014,0;-4.3394,-.4908,0;-5.203,1.014,0;.8635,-.5043,0;-3.4676,.0095,0;;.8736,1.5067,0;1.7426,.9967,0;-4.3311,1.5144,0;1.7415,-.0079,0;-3.459,1.0146,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;-4.3317,3.5144,0;3.2365,-1.9841,0;4.4543,-.1654,0;-4.3314,2.5144,0;2.6967,-.3194,0;-2.5917,1.5123,0;4.2422,.8118,0;5.2363,.9206,0;-1.7296,.0101,0;-.8596,1.5078,0;-5.6364,-.2348,0;-4.3415,-.9908,0;-5.6357,1.2646,0;.86,-1.0043,0;-3.036,-.2429,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;-3.8317,3.5145,0;-4.8317,3.5142,0;-4.3319,4.0144,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-3.8314,2.5145,0;-4.8314,2.5142,0;-2.5903,2.0123,0; |
| Duplicates | DB07846_s0_t0;DB07846_s0_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07846_s0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07846_s0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07846_s0_t0.sdf |