CompChem-Database: details for selected entry

CHEMBL100248 (270)

FormulaC30H41ClN2O2S
MW529.18
InChIKeyAXZHLDYJOWOPKT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms77
Number_Heavy_Atoms36
Number_Rings4
Number_Bonds80
Rotat_Bonds11
Unbranched_Chain11
Chiral_Centers0
ONatoms4
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP7.5
logP8.6106
PSA58.65
MR157.409
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-75.84579
PM7_Total_Energy_ev-5645.76414
PM7_Electronic_Energy_ev-54337.60421
PM7_Dipole_Debye7.37053
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.249
PM7_LUMO_Energy_ev-0.495
PM7_COSMO_Area_square_ang562.39
PM7_COSMO_Volue_cubic_ang656.73
PM7_Electron_Affinity_ev0.495
PM7_Ionization_Energy_ev9.249
PM7_Energy_Gap_ev8.754
PM7_Global_Hardness_ev4.377
PM7_Global_Softness_ev0.2284669865204478
PM7_Chemical_Potential_ev-4.872
PM7_Electronigativity_ev4.872
PM7_Back_Donation_Energy_ev-1.09425
PM7_Electrophilicity_ev2.7114900616860864
OPENEYE_Name13-chloro-2-(1-undecylsulfonyl-4-piperidylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESc1cc2c(nc1)C(=C3CCN(CC3)S(=O)(=O)CCCCCCCCCCC)c4ccc(cc4CC2)Cl
Canonical_SMILESCCCCCCCCCCCS(=O)(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
InChI1/C30H41ClN2O2S/c1-2-3-4-5-6-7-8-9-10-22-36(34,35)33-20-17-24(18-21-33)29-28-16-15-27(31)23-26(28)14-13-25-12-11-19-32-30(25)29/h11-12,15-16,19,23H,2-10,13-14,17-18,20-22H2,1H3
InChI_3D1S/C30H41ClN2O2S/c1-2-3-4-5-6-7-8-9-10-22-36(34,35)33-20-17-24(18-21-33)29-28-16-15-27(31)23-26(28)14-13-25-12-11-19-32-30(25)29/h11-12,15-16,19,23H,2-10,13-14,17-18,20-22H2,1H3
AuxInfo1/0/N:20,21,22,23,24,25,26,27,28,29,1,3,14,15,4,2,16,17,6,18,19,30,5,13,8,9,10,7,12,11,36,31,32,33,34,35/E:(17,18)(20,21)(34,35)/CRV:36.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;d6s11;s18s19;;;s30s32d33d34;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;2.9138,-16.7756,0;2.9094,-15.7757,0;2.905,-14.7757,0;2.9006,-13.7757,0;2.8962,-12.7757,0;2.8918,-11.7757,0;2.8874,-10.7757,0;2.883,-9.7757,0;2.8786,-8.7757,0;2.8743,-7.7757,0;2.8699,-6.7757,0;1.2003,-1.2778,0;2.8611,-4.7758,0;1.8655,-5.7801,0;3.8655,-5.7714,0;2.8655,-5.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;2.4138,-16.7778,0;3.4138,-16.7735,0;2.916,-17.2756,0;2.4094,-15.7779,0;3.4094,-15.7735,0;2.405,-14.7779,0;3.405,-14.7735,0;2.4006,-13.7779,0;3.4006,-13.7735,0;2.3962,-12.7779,0;3.3962,-12.7735,0;2.3918,-11.7779,0;3.3918,-11.7735,0;2.3874,-10.7779,0;3.3874,-10.7735,0;2.383,-9.7779,0;3.383,-9.7735,0;2.3787,-8.7779,0;3.3786,-8.7735,0;2.3743,-7.7779,0;3.3743,-7.7735,0;2.3699,-6.7779,0;3.3699,-6.7736,0;
DuplicatesCHEMBL100248
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100248.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100248.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100248.sdf