CompChem-Database: details for selected entry

CHEMBL100253_p7 (277)

FormulaC15H18N3S2
MW304.45
InChIKeyQEFZFPUYHHEMQK-OOIAOSPQNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms38
Number_Heavy_Atoms20
Number_Rings3
Number_Bonds40
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.44
logP3.7014
PSA83.76
MR91.0957
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol227.20639
PM7_Total_Energy_ev-2989.85671
PM7_Electronic_Energy_ev-23456.69035
PM7_Dipole_Debye11.87851
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.438
PM7_LUMO_Energy_ev-3.982
PM7_COSMO_Area_square_ang288.2
PM7_COSMO_Volue_cubic_ang372.46
PM7_Electron_Affinity_ev3.982
PM7_Ionization_Energy_ev11.438
PM7_Energy_Gap_ev7.456
PM7_Global_Hardness_ev3.728
PM7_Global_Softness_ev0.26824034334763946
PM7_Chemical_Potential_ev-7.71
PM7_Electronigativity_ev7.71
PM7_Back_Donation_Energy_ev-0.932
PM7_Electrophilicity_ev7.972652896995708
OPENEYE_Name3-benzylsulfanyl-4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1,2,5-thiadiazole
SMILESc1ccc(cc1)CSc2c(nsn2)C3=CCC[NH+](C3)C
Canonical_SMILESC[N@@H+]1CCC=C(C1)c1nsnc1SCc1ccccc1
InChI1/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3/p+1/fC15H18N3S2/h18H/q+1
InChI_3D1S/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3/p+1
AuxInfo1/1/N:14,1,2,3,11,4,5,9,13,12,15,6,10,7,8,16,17,18,20,19/E:(3,4)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7d9;s9;s10;s11;;s6;d7;d8;s12s13s14;s16s17;s8s15;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;/rC:-6.6743,2.6122,0;-5.9341,3.2847,0;-6.4677,1.6338,0;-4.9777,2.9756,0;-5.5112,1.3246,0;-4.7613,1.994,0;-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8144,-1.2123,0;-2.8583,1.3789,0;-7.1501,2.766,0;-6.0396,3.7734,0;-6.8392,1.2992,0;-4.6076,3.3118,0;-5.408,.8354,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.656,2.1622,0;-3.9636,1.2107,0;.3221,2.3928,0;
DuplicatesCHEMBL100253_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p7.sdf