CompChem-Database: details for selected entry

ChEBI2611_t1 (694)

FormulaC17H13ClN4
MW308.77
InChIKeyYNNUPOWDAASPHS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms35
Number_Heavy_Atoms22
Number_Rings4
Number_Bonds38
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers1
ONatoms4
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP4.13
logP3.1866
PSA43.07
MR90.651
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol123.26084
PM7_Total_Energy_ev-3272.96999
PM7_Electronic_Energy_ev-24806.25364
PM7_Dipole_Debye5.10925
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.783
PM7_LUMO_Energy_ev-1.26
PM7_COSMO_Area_square_ang294.06
PM7_COSMO_Volue_cubic_ang346.86
PM7_Electron_Affinity_ev1.26
PM7_Ionization_Energy_ev9.783
PM7_Energy_Gap_ev8.523
PM7_Global_Hardness_ev4.2615
PM7_Global_Softness_ev0.23465915757362432
PM7_Chemical_Potential_ev-5.5215
PM7_Electronigativity_ev5.5215
PM7_Back_Donation_Energy_ev-1.065375
PM7_Electrophilicity_ev3.577022439281943
OPENEYE_Name(6~{S})-8-chloro-1-methyl-6-phenyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESc1ccc(cc1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Cl
Canonical_SMILESClc1ccc2c(c1)[C@@H](N=Cc1n2c(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/h2-10,17H,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/h2-10,17H,1H3/t17-/m0/s1
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: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;
DuplicatesChEBI2611_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