| ChEBI193010_t1 (106473) |
| Formula | C24H29N3O2 |
| MW | 391.51 |
| InChIKey | UNZRGANCKRKLRD-LNNLXFCONA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 60 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.11 |
| logP | 3.933 |
| PSA | 74.32 |
| MR | 126.636 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.684 |
| PM7_Total_Energy_ev | -4487.727 |
| PM7_Electronic_Energy_ev | -41747.24494 |
| PM7_Dipole_Debye | 4.1423 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.288 |
| PM7_LUMO_Energy_ev | -1.192 |
| PM7_COSMO_Area_square_ang | 392.05 |
| PM7_COSMO_Volue_cubic_ang | 510.38 |
| PM7_Electron_Affinity_ev | 1.192 |
| PM7_Ionization_Energy_ev | 8.288 |
| PM7_Energy_Gap_ev | 7.096 |
| PM7_Global_Hardness_ev | 3.548 |
| PM7_Global_Softness_ev | 0.2818489289740699 |
| PM7_Chemical_Potential_ev | -4.74 |
| PM7_Electronigativity_ev | 4.74 |
| PM7_Back_Donation_Energy_ev | -0.887 |
| PM7_Electrophilicity_ev | 3.1662344983089064 |
| OPENEYE_Name | (2~{S})-5-[[2-(1,1-dimethylallyl)-5-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-2-methyl-1,2-dihydropyrazine-3,6-dione |
| SMILES | c1cc2c(cc1CC=C(C)C)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C(NC3=O)C |
| Canonical_SMILES | C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@@H](NC1=O)C)cc(cc2)CC=C(C)C)(C)C |
| InChI | 1/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-12,15,26H,1,9,13H2,2-6H3,(H,25,29)/f/h25H |
| InChI_3D | 1S/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-12,15,26H,1,9,13H2,2-6H3,(H,25,29)/t15-/m0/s1 |
| AuxInfo | 1/1/N:12,18,19,20,21,22,14,15,23,1,2,3,13,16,17,6,4,5,7,9,8,11,10,24,27,25,26,29,28/E:(2,3)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;s9;;;s5s9;d12;;d15;s11;s16;s16;s17;;;s6s15;s8s14s21s22;s7s8;d9s11;s10s17;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;2.6402,-2.9625,0;4.6025,-3.3737,0;6.5357,1.3685,0;3.0028,-1.2636,0;6.0358,.5025,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;3.931,-4.1216,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;3.2838,-5.7475,0;5.0359,-.4976,0;5.0357,1.5024,0;-.8653,-.5013,0;5.0358,.5024,0;2.6938,1.3169,0;4.2896,-2.424,0;2.9465,-3.9196,0;1.6624,-2.753,0;5.5812,-3.579,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.0357,1.3685,0;6.2857,1.8015,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2858,.0695,0;-2.164,-.7531,0;4.3558,-4.3851,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;2.8193,-5.5626,0;3.7484,-5.9324,0;3.0989,-6.2121,0;4.5359,-.4976,0;5.0359,-.9976,0;5.5359,-.4976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;-1.1159,-.0686,0;-.6147,-.9339,0;2.8483,1.7924,0;2.6124,-4.2916,0; |
| Duplicates | ChEBI193010_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t1.sdf |