CompChem-Database: details for selected entry

CHEMBL100256 (279)

FormulaC20H24N2OS
MW340.48
InChIKeyKVWYMXMHIPUYMW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds50
Rotat_Bonds8
Unbranched_Chain3
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.84
logP5.0875
PSA64.34
MR103.323
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol3.89493
PM7_Total_Energy_ev-3624.95381
PM7_Electronic_Energy_ev-29917.32905
PM7_Dipole_Debye4.18723
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.196
PM7_LUMO_Energy_ev-0.732
PM7_COSMO_Area_square_ang373.43
PM7_COSMO_Volue_cubic_ang432.37
PM7_Electron_Affinity_ev0.732
PM7_Ionization_Energy_ev8.196
PM7_Energy_Gap_ev7.464
PM7_Global_Hardness_ev3.732
PM7_Global_Softness_ev0.2679528403001072
PM7_Chemical_Potential_ev-4.464
PM7_Electronigativity_ev4.464
PM7_Back_Donation_Energy_ev-0.933
PM7_Electrophilicity_ev2.6697877813504824
OPENEYE_Name~{N},~{N}-dipropyl-2-[2-(2-thienyl)-1~{H}-indol-3-yl]acetamide
SMILESc1ccc2c(c1)c(c([nH]2)c3cccs3)CC(=O)N(CCC)CCC
Canonical_SMILESCCCN(C(=O)Cc1c([nH]c2c1cccc2)c1cccs1)CCC
InChI1/C20H24N2OS/c1-3-11-22(12-4-2)19(23)14-16-15-8-5-6-9-17(15)21-20(16)18-10-7-13-24-18/h5-10,13,21H,3-4,11-12,14H2,1-2H3
InChI_3D1S/C20H24N2OS/c1-3-11-22(12-4-2)19(23)14-16-15-8-5-6-9-17(15)21-20(16)18-10-7-13-24-18/h5-10,13,21H,3-4,11-12,14H2,1-2H3
AuxInfo1/0/N:14,15,17,18,1,2,3,4,5,6,19,20,7,16,8,9,10,12,13,11,21,22,23,24/E:(1,2)(3,4)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d9;d6s11;;;;s9s13;s14;s15;s17;s18;s10s11;s13s19s20;d13;s7s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0058,0;5.8282,1.004,0;.868,-.4978,0;.868,1.5138,0;4.8753,1.3121,0;5.827,.0041,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.3117,-2.2146,0;-.2918,-2.3339,0;3.5695,-5.811,0;3.0028,-1.2636,0;.6863,-2.5418,0;3.2605,-4.8599,0;1.6644,-2.7498,0;2.9515,-3.9088,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.8772,-.3097,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2327,1.2979,0;.8677,-.9978,0;.868,2.0138,0;4.7207,1.7876,0;6.2321,-.2891,0;-.1879,-1.8448,0;-.3958,-2.8229,0;-.7809,-2.2299,0;4.045,-5.6565,0;3.094,-5.9655,0;3.724,-6.2865,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.5823,-3.0309,0;.7903,-2.0528,0;3.7361,-4.7054,0;2.785,-5.0144,0;1.5605,-3.2389,0;1.7684,-2.2607,0;3.4271,-3.7543,0;2.476,-4.0633,0;2.8483,1.7924,0;
DuplicatesCHEMBL100256
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.sdf