| CHEMBL5193884_m2_p0_t0 (2536439) |
| Formula | C22H20N4O6 |
| MW | 436.42 |
| InChIKey | BYGSCKGRDXVLGM-LNNLXFCONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 4 |
| Number_Bonds | 55 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.42 |
| logP | 2.6852 |
| PSA | 152.34 |
| MR | 121.301 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -124.50931 |
| PM7_Total_Energy_ev | -5486.99198 |
| PM7_Electronic_Energy_ev | -45403.96301 |
| PM7_Dipole_Debye | 4.31625 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.291 |
| PM7_LUMO_Energy_ev | -1.513 |
| PM7_COSMO_Area_square_ang | 431.58 |
| PM7_COSMO_Volue_cubic_ang | 488.55 |
| PM7_Electron_Affinity_ev | 1.513 |
| PM7_Ionization_Energy_ev | 8.291 |
| PM7_Energy_Gap_ev | 6.778 |
| PM7_Global_Hardness_ev | 3.389 |
| PM7_Global_Softness_ev | 0.29507229271171437 |
| PM7_Chemical_Potential_ev | -4.902 |
| PM7_Electronigativity_ev | 4.902 |
| PM7_Back_Donation_Energy_ev | -0.84725 |
| PM7_Electrophilicity_ev | 3.545235172617291 |
| OPENEYE_Name | [(~{E})-[(2~{Z})-5-hydroxy-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino] (3~{S})-3-acetoxy-4-amino-butanoate |
| SMILES | c1ccc2c(c1)C(=C3C(=NOC(=O)CC(CN)OC(=O)C)c4cc(ccc4N3)O)C(=O)N2 |
| Canonical_SMILES | NC[C@@H](OC(=O)C)CC(=O)O/N=C/1c2cc(O)ccc2NC1=C1/C(=O)Nc2c1cccc2 |
| InChI | 1/C22H20N4O6/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30)/f/h25H |
| InChI_3D | 1S/C22H20N4O6/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30)/b21-19-,26-20+/t13-/m0/s1 |
| AuxInfo | 1/1/N:19,1,2,3,4,6,5,7,20,21,17,12,22,8,9,10,11,18,13,14,15,16,26,24,25,23,28,30,29,27,31,32/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9;w13s14;s13;;;s17;s18;;s20s21;w14;s11s15;s10s16;s21;d16;d17;d18;s12;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7119,-3.2504,0;4.497,-4.2329,0;2.7988,-3.8721,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;3.5405,-4.5438,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-2.589,-5.5428,0;-.0892,-2.9446,0;-3.089,-6.4088,0;-.5891,-3.8106,0;-.223,-5.1766,0;-1.0891,-4.6767,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;.6431,-5.6766,0;4.2858,.5024,0;-3.0891,-4.6768,0;-.5892,-2.0786,0;3.3311,-5.5216,0;-1.589,-5.5427,0;.9108,-2.9445,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.1875,-3.0959,0;4.8676,-4.5686,0;2.3233,-4.0268,0;-2.6559,-6.6588,0;-3.522,-6.1589,0;-3.3389,-6.8419,0;-1.0221,-3.5606,0;-.1561,-4.0606,0;-.473,-5.6096,0;.027,-4.7436,0;-1.5221,-4.4267,0;4.365,-1.281,0;2.8483,1.7924,0;.6431,-6.1766,0;1.0761,-5.4265,0;2.8554,-5.6754,0; |
| Duplicates | CHEMBL5193884_m2_p0_t0;CHEMBL5222342_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p0_t0.sdf |