CompChem-Database: details for selected entry

ChEBI2611_t0 (693)

FormulaC17H13ClN4
MW308.77
InChIKeyVREFGVBLTWBCJP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms35
Number_Heavy_Atoms22
Number_Rings4
Number_Bonds38
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP4.06
logP3.0157
PSA43.07
MR90.651
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol118.51138
PM7_Total_Energy_ev-3273.22628
PM7_Electronic_Energy_ev-24305.92057
PM7_Dipole_Debye6.53073
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.852
PM7_LUMO_Energy_ev-1.337
PM7_COSMO_Area_square_ang308.56
PM7_COSMO_Volue_cubic_ang348.13
PM7_Electron_Affinity_ev1.337
PM7_Ionization_Energy_ev9.852
PM7_Energy_Gap_ev8.515
PM7_Global_Hardness_ev4.2575
PM7_Global_Softness_ev0.2348796241926013
PM7_Chemical_Potential_ev-5.5945
PM7_Electronigativity_ev5.5945
PM7_Back_Donation_Energy_ev-1.064375
PM7_Electrophilicity_ev3.675681767469172
OPENEYE_Name8-chloro-1-methyl-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESc1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C
Canonical_SMILESClc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI2611_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