ChEBI2611_t1 (694) |
Formula | C17H13ClN4 |
MW | 308.77 |
InChIKey | YNNUPOWDAASPHS-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 | 1 |
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 | 4.13 |
logP | 3.1866 |
PSA | 43.07 |
MR | 90.651 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 123.26084 |
PM7_Total_Energy_ev | -3272.96999 |
PM7_Electronic_Energy_ev | -24806.25364 |
PM7_Dipole_Debye | 5.10925 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.783 |
PM7_LUMO_Energy_ev | -1.26 |
PM7_COSMO_Area_square_ang | 294.06 |
PM7_COSMO_Volue_cubic_ang | 346.86 |
PM7_Electron_Affinity_ev | 1.26 |
PM7_Ionization_Energy_ev | 9.783 |
PM7_Energy_Gap_ev | 8.523 |
PM7_Global_Hardness_ev | 4.2615 |
PM7_Global_Softness_ev | 0.23465915757362432 |
PM7_Chemical_Potential_ev | -5.5215 |
PM7_Electronigativity_ev | 5.5215 |
PM7_Back_Donation_Energy_ev | -1.065375 |
PM7_Electrophilicity_ev | 3.577022439281943 |
OPENEYE_Name | (6~{S})-8-chloro-1-methyl-6-phenyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine |
SMILES | c1ccc(cc1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Cl |
Canonical_SMILES | Clc1ccc2c(c1)[C@@H](N=Cc1n2c(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/h2-10,17H,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/h2-10,17H,1H3/t17-/m0/s1 |
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:35cCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;s15d16;s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;/rC:4.4922,-2.3907,0;3.5043,-2.5459,0;4.8571,-1.4596,0;2.8749,-1.7621,0;4.2278,-.6758,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;3.2335,-.823,0;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;4.8052,-2.7805,0;3.3238,-3.0122,0;5.3514,-1.3841,0;2.381,-1.8397,0;4.4103,-.2103,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0; |
Duplicates | ChEBI2611_t1 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2611_t1.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2611_t1.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2611_t1.sdf |