CompChem-Database: details for selected entry

CHEMBL5199766_t1 (2542762)

FormulaC20H21N3O3
MW351.4
InChIKeyAAUSXMMXLHNKEF-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds49
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.43
logP2.0074
PSA70.05
MR108.192
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-49.43763
PM7_Total_Energy_ev-4183.83713
PM7_Electronic_Energy_ev-33887.38509
PM7_Dipole_Debye4.40214
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.949
PM7_LUMO_Energy_ev-1.063
PM7_COSMO_Area_square_ang356.53
PM7_COSMO_Volue_cubic_ang424.94
PM7_Electron_Affinity_ev1.063
PM7_Ionization_Energy_ev8.949
PM7_Energy_Gap_ev7.886
PM7_Global_Hardness_ev3.943
PM7_Global_Softness_ev0.253613999492772
PM7_Chemical_Potential_ev-5.006
PM7_Electronigativity_ev5.006
PM7_Back_Donation_Energy_ev-0.98575
PM7_Electrophilicity_ev3.177787978696424
OPENEYE_Name(~{N}~{Z})-~{N}-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-ethylidene]propanamide
SMILESc1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C=NC(=O)CC
Canonical_SMILESCCC(=O)/N=CC(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2
InChI1/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3
InChI_3D1S/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3/b21-14-
AuxInfo1/0/N:11,12,1,2,3,4,6,5,7,18,19,16,17,20,8,9,10,14,15,13,23,22,21,25,26,24/E:(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s10;s12;;;;s16;s17;s15;s13s16s17;s15s18s19;s14w20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.8647,6.5126,0;-.8647,5.5126,0;.8674,-1.4976,0;-.8647,4.5126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,-1.9976,0;-1.7307,4.0126,0;1.7334,3.0126,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.3647,6.5126,0;-1.3647,6.5126,0;-.8647,7.0126,0;-.3647,5.5126,0;-1.3647,5.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4316,2.7626,0;
DuplicatesCHEMBL5199766_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.sdf