CHEMBL5199559 (2542539) |
Formula | C26H21N5O |
MW | 419.48 |
InChIKey | HGBUNPKEWVTETN-LELJVTLKNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 57 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.82 |
logP | 5.0282 |
PSA | 83.56 |
MR | 125.005 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 118.16916 |
PM7_Total_Energy_ev | -4701.16246 |
PM7_Electronic_Energy_ev | -40913.90397 |
PM7_Dipole_Debye | 4.93694 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.422 |
PM7_LUMO_Energy_ev | -1.205 |
PM7_COSMO_Area_square_ang | 431.43 |
PM7_COSMO_Volue_cubic_ang | 499 |
PM7_Electron_Affinity_ev | 1.205 |
PM7_Ionization_Energy_ev | 8.422 |
PM7_Energy_Gap_ev | 7.217 |
PM7_Global_Hardness_ev | 3.6085 |
PM7_Global_Softness_ev | 0.2771234585007621 |
PM7_Chemical_Potential_ev | -4.8135 |
PM7_Electronigativity_ev | 4.8135 |
PM7_Back_Donation_Energy_ev | -0.902125 |
PM7_Electrophilicity_ev | 3.2104450949147845 |
OPENEYE_Name | 4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]-~{N}-methyl-benzamide |
SMILES | c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NC |
Canonical_SMILES | CNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2 |
InChI | 1/C26H21N5O/c1-27-26(32)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)29-23(30-31-25)15-20-16-28-22-10-6-5-9-21(20)22/h2-14,16,28H,15H2,1H3,(H,27,32)/f/h27H |
InChI_3D | 1S/C26H21N5O/c1-27-26(32)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)29-23(30-31-25)15-20-16-28-22-10-6-5-9-21(20)22/h2-14,16,28H,15H2,1H3,(H,27,32) |
AuxInfo | 1/1/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,26,14,16,17,18,19,15,20,23,21,22,24,31,30,27,29,28,32/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;s19s23;s21d23;s22;s23d28;s14s20;s24s25;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;s31;/rC:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;3.5616,-5.8123,0;5.214,-5.2835,0;3.8679,-6.7697,0;5.5204,-6.2409,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.3823,-8.6556,0;3.7326,-9.1835,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;4.7098,-9.3957,0;6.3595,-8.8678,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;3.0731,-5.7055,0;5.5497,-4.9129,0;3.5306,-7.1388,0;6.0093,-6.3456,0;.868,2.0138,0;3.7858,.5023,0;3.6265,-9.6721,0;3.8388,-8.6949,0;3.244,-9.0773,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.8622,-9.8719,0; |
Duplicates | CHEMBL5199559 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.sdf |