| CHEMBL102867_s0_t1 (2978) |
| Formula | C27H26Cl2N4O3 |
| MW | 525.43 |
| InChIKey | XVYDUYLEECBZLQ-SREBMQDQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 36 |
| Number_Rings | 4 |
| Number_Bonds | 65 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 4.97 |
| logP | 4.9943 |
| PSA | 85.46 |
| MR | 144.974 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -29.67411 |
| PM7_Total_Energy_ev | -5830.4914 |
| PM7_Electronic_Energy_ev | -57165.88853 |
| PM7_Dipole_Debye | 3.0857 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.878 |
| PM7_LUMO_Energy_ev | -1.377 |
| PM7_COSMO_Area_square_ang | 474.39 |
| PM7_COSMO_Volue_cubic_ang | 606.54 |
| PM7_Electron_Affinity_ev | 1.377 |
| PM7_Ionization_Energy_ev | 8.878 |
| PM7_Energy_Gap_ev | 7.501 |
| PM7_Global_Hardness_ev | 3.7505 |
| PM7_Global_Softness_ev | 0.26663111585121985 |
| PM7_Chemical_Potential_ev | -5.1275 |
| PM7_Electronigativity_ev | 5.1275 |
| PM7_Back_Donation_Energy_ev | -0.937625 |
| PM7_Electrophilicity_ev | 3.5050334955339286 |
| OPENEYE_Name | (1~{Z})-1-[(8~{S})-7,8-dichloro-1-isopentyl-2,4-dioxo-5-phenyl-8,9-dihydro-1,5-benzodiazepin-3-ylidene]-3-phenyl-urea |
| SMILES | c1ccc(cc1)n2c3c(n(c(=O)c(=NC(=O)Nc4ccccc4)c2=O)CCC(C)C)CC(C(=C3)Cl)Cl |
| Canonical_SMILES | CC(CCn1c2C[C@H](Cl)C(=Cc2n(c(=O)/c(=NC(=O)Nc2ccccc2)/c1=O)c1ccccc1)Cl)C |
| InChI | 1/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3,(H,30,36)/f/h30H |
| InChI_3D | 1S/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3,(H,30,36)/b31-24-/t20-/m0/s1 |
| AuxInfo | 1/1/N:23,24,2,1,5,6,3,4,9,10,7,8,25,26,12,11,27,16,13,18,17,15,14,22,20,19,21,36,35,30,31,29,28,33,32,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;s11;s12d14;d9s10;d11;s12s17;;;;s19s20;;;;s25;s23s24s25;s13s14s19;s15s20s26;s16s21;s21w22;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s18;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;/rC:2.2666,-4.801,0;-4.7577,-3.4696,0;1.3097,-4.5105,0;3.0006,-4.1218,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;1.0845,-3.5309,0;2.7754,-3.1421,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;3.0837,-1.0052,0;3.0895,1.006,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-3.7513,-1.7293,0;3.9567,-.5076,0;3.9596,.4979,0;.436,-.9143,0;.4384,.9159,0;-2.2506,-.8644,0;;3.0785,3.8398,0;2.3292,5.0392,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.2506,-.8637,0;-1.75,.0013,0;-.1876,-1.696,0;-.1859,1.6971,0;-1.7513,-1.7308,0;4.8206,-1.0112,0;4.3056,1.4361,0;2.3786,-5.2883,0;-5.008,-3.9025,0;.9442,-4.8517,0;3.4784,-4.2691,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;.606,-3.3856,0;3.1424,-2.8026,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;4.4517,.4093,0;3.191,4.327,0;2.966,3.3526,0;3.5657,3.7273,0;2.8164,4.9267,0;1.842,5.1517,0;2.4417,5.5264,0;2.3663,2.978,0;1.3919,3.203,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;-3.5003,-.4305,0; |
| Duplicates | CHEMBL102867_s0_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t1.sdf |