ChEBI2611_t0 (693) |
Formula | C17H13ClN4 |
MW | 308.77 |
InChIKey | VREFGVBLTWBCJP-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 22 |
Number_Rings | 4 |
Number_Bonds | 38 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.06 |
logP | 3.0157 |
PSA | 43.07 |
MR | 90.651 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 118.51138 |
PM7_Total_Energy_ev | -3273.22628 |
PM7_Electronic_Energy_ev | -24305.92057 |
PM7_Dipole_Debye | 6.53073 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.852 |
PM7_LUMO_Energy_ev | -1.337 |
PM7_COSMO_Area_square_ang | 308.56 |
PM7_COSMO_Volue_cubic_ang | 348.13 |
PM7_Electron_Affinity_ev | 1.337 |
PM7_Ionization_Energy_ev | 9.852 |
PM7_Energy_Gap_ev | 8.515 |
PM7_Global_Hardness_ev | 4.2575 |
PM7_Global_Softness_ev | 0.2348796241926013 |
PM7_Chemical_Potential_ev | -5.5945 |
PM7_Electronigativity_ev | 5.5945 |
PM7_Back_Donation_Energy_ev | -1.064375 |
PM7_Electrophilicity_ev | 3.675681767469172 |
OPENEYE_Name | 8-chloro-1-methyl-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine |
SMILES | c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C |
Canonical_SMILES | Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1 |
InChI | 1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 |
InChI_3D | 1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 |
AuxInfo | 1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,22,20,19,18,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0; |
Duplicates | ChEBI2611_t0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2611_t0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2611_t0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2611_t0.sdf |