| ChEBI189489_s0_t0 (103698) |
| Formula | C21H23FN4O2 |
| MW | 382.44 |
| InChIKey | ZSSGCSINPVBLQD-ZGZFQTMPNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.08 |
| logP | 4.1589 |
| PSA | 92.91 |
| MR | 106.081 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -47.07827 |
| PM7_Total_Energy_ev | -4689.96425 |
| PM7_Electronic_Energy_ev | -37940.75766 |
| PM7_Dipole_Debye | 6.00966 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.087 |
| PM7_LUMO_Energy_ev | -1.382 |
| PM7_COSMO_Area_square_ang | 392.68 |
| PM7_COSMO_Volue_cubic_ang | 460.42 |
| PM7_Electron_Affinity_ev | 1.382 |
| PM7_Ionization_Energy_ev | 9.087 |
| PM7_Energy_Gap_ev | 7.705 |
| PM7_Global_Hardness_ev | 3.8525 |
| PM7_Global_Softness_ev | 0.25957170668397145 |
| PM7_Chemical_Potential_ev | -5.2345 |
| PM7_Electronigativity_ev | 5.2345 |
| PM7_Back_Donation_Energy_ev | -0.963125 |
| PM7_Electrophilicity_ev | 3.5561311161583387 |
| OPENEYE_Name | ~{N}-[(1~{S})-1-carbamoyl-2,2-dimethyl-propyl]-1-[(4-fluorophenyl)methyl]indazol-1-ium-2-ide-3-carboxamide |
| SMILES | c1ccc2c(c1)c([n-][n+]2Cc3ccc(cc3)F)C(=O)NC(C(=O)N)C(C)(C)C |
| Canonical_SMILES | NC(=O)[C@H](C(C)(C)C)NC(=O)c1[nH]n(c2c1cccc2)Cc1ccc(cc1)F |
| InChI | 1/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)/f/h24H,23H2 |
| InChI_3D | 1S/C21H24FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18,25H,12H2,1-3H3,(H2,23,27)(H,24,28)/t18-/m1/s1 |
| AuxInfo | 1/1/N:16,17,18,1,2,3,6,4,5,7,8,19,10,12,9,11,13,20,15,14,21,28,24,25,22,23,27,26/E:(1,2,3)(8,9)(10,11)/F:m/E:m/CRV:26.5/rA:51cCCCCCCCCCCCCCCCCCCCCCN-N+NNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d2;d4;s5;s3;s4d5;s6s9;s7d8;d9;s13;;;;;s10;s15;s16s17s18s20;s13;d11s19s22;s15;s14s20;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9332,5.1309,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2409,-2.1137,0;4.9078,-4.3248,0;3.6478,-3.6827,0;5.5499,-3.0648,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.2858,.5022,0;2.6938,1.3168,0;5.4489,-1.1356,0;3.9809,-1.4716,0;2.3336,-2.0068,0;5.9841,-2.7829,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;5.3834,-4.1704,0;4.4323,-4.4793,0;5.0623,-4.8004,0;3.8023,-4.1583,0;3.4933,-3.2072,0;3.1722,-3.8372,0;5.3954,-2.5893,0;5.7044,-3.5403,0;6.0255,-2.9103,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8143,-2.5772,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0; |
| Duplicates | ChEBI189489_s0_t0;ChEBI189489_s0_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189489_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189489_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189489_s0_t0.sdf |