CompChem-Database: details for selected entry

CHEMBL100383_p0 (405)

FormulaC16H23N3O2
MW289.38
InChIKeyVUZRSWNQYOEPCY-HCKMINDGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds45
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP2.43
logP2.283
PSA62.72
MR92.2899
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-56.15483
PM7_Total_Energy_ev-3424.90386
PM7_Electronic_Energy_ev-25849.62851
PM7_Dipole_Debye3.52011
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.478
PM7_LUMO_Energy_ev-0.348
PM7_COSMO_Area_square_ang330.08
PM7_COSMO_Volue_cubic_ang368.44
PM7_Electron_Affinity_ev0.348
PM7_Ionization_Energy_ev8.478
PM7_Energy_Gap_ev8.13
PM7_Global_Hardness_ev4.065
PM7_Global_Softness_ev0.24600246002460024
PM7_Chemical_Potential_ev-4.413
PM7_Electronigativity_ev4.413
PM7_Back_Donation_Energy_ev-1.01625
PM7_Electrophilicity_ev2.3953959409594097
OPENEYE_Name1-ethylpropyl 2-(4,5-dihydro-1~{H}-imidazol-2-ylmethylamino)benzoate
SMILESc1ccc(c(c1)C(=O)OC(CC)CC)NCC2=NCCN2
Canonical_SMILESCCC(OC(=O)c1ccccc1NCC1=NCCN1)CC
InChI1/C16H23N3O2/c1-3-12(4-2)21-16(20)13-7-5-6-8-14(13)19-11-15-17-9-10-18-15/h5-8,12,19H,3-4,9-11H2,1-2H3,(H,17,18)/f/h17H
InChI_3D1S/C16H23N3O2/c1-3-12(4-2)21-16(20)13-7-5-6-8-14(13)19-11-15-17-9-10-18-15/h5-8,12,19H,3-4,9-11H2,1-2H3,(H,17,18)
AuxInfo1/1/N:11,12,14,15,1,2,3,4,9,10,13,16,5,6,7,8,17,18,19,20,21/E:(1,2)(3,4)(9,10)(17,18)/F:11,12,14,15,1,2,3,4,10,9,13,16,5,6,7,8,18,17,19,20,21/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;;s7;s11;s12;s14s15;d7s9;s7s10;s6s13;d8;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;5.1286,2.1782,0;;-.3065,.9519,0;5.7897,4.5929,0;2.6459,4.252,0;2.2646,1.2597,0;5.5776,3.6157,0;3.6231,4.0399,0;4.6004,3.8278,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.0809,2.4832,0;4.3883,2.8505,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.3011,4.699,0;6.2783,4.4869,0;5.8958,5.0816,0;2.5398,3.7633,0;2.7519,4.7406,0;2.1573,4.358,0;2.1107,1.7354,0;2.4184,.7839,0;5.4716,3.1271,0;6.0662,3.5096,0;3.7292,4.5285,0;3.5171,3.5513,0;4.7064,4.3164,0;.4999,2.0426,0;3.3206,2.0563,0;
DuplicatesCHEMBL100383_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.sdf