CompChem-Database: details for selected entry

CHEMBL5199731_t1 (2542725)

FormulaC31H41N3O5S
MW567.74
InChIKeyDGNIYAZYZRIFKO-NSJMMFDCNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms81
Number_Heavy_Atoms40
Number_Rings5
Number_Bonds85
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers8
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP5.62
logP5.4789
PSA139.7
MR156.03
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-135.03228
PM7_Total_Energy_ev-6571.58629
PM7_Electronic_Energy_ev-73972.49924
PM7_Dipole_Debye5.35796
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.612
PM7_LUMO_Energy_ev-0.777
PM7_COSMO_Area_square_ang495.99
PM7_COSMO_Volue_cubic_ang699.65
PM7_Electron_Affinity_ev0.777
PM7_Ionization_Energy_ev8.612
PM7_Energy_Gap_ev7.835
PM7_Global_Hardness_ev3.9175
PM7_Global_Softness_ev0.2552648372686662
PM7_Chemical_Potential_ev-4.6945
PM7_Electronigativity_ev4.6945
PM7_Back_Donation_Energy_ev-0.979375
PM7_Electrophilicity_ev2.8128053924696874
OPENEYE_Name[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[[5-(3-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESc1cc(cc(c1)OC)c2[nH]nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C
Canonical_SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(n2)c2cccc(c2)OC)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI1/C31H41N3O5S/c1-7-29(4)16-23(30(5)18(2)11-13-31(19(3)26(29)37)14-12-22(35)25(30)31)39-24(36)17-40-28-32-27(33-34-28)20-9-8-10-21(15-20)38-6/h7-10,15,18-19,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/f/h33H
InChI_3D1S/C31H41N3O5S/c1-7-29(4)16-23(30(5)18(2)11-13-31(19(3)26(29)37)14-12-22(35)25(30)31)39-24(36)17-40-28-32-27(33-34-28)20-9-8-10-21(15-20)38-6/h7-10,15,18-19,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/t18-,19+,23-,25+,26+,29-,30+,31+/m1/s1
AuxInfo1/1/N:10,26,27,28,29,30,11,1,2,3,15,13,16,14,4,17,31,19,20,5,6,9,21,12,18,22,7,8,23,25,24,34,32,33,35,36,37,38,39,40/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;d10;;s9;s13;;s15;;s9;s15;;s17;s20;s11s17s22;s14s16s18s20;s18s19s21;s19;s20;s23;s25;;s12;s7;d8s32;d7s8;d9;d12;s22;s6s30;s12s21;s8s31;s1;s2;s3;s4;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s37;/rC:-2.1108,1.5992,0;-1.1609,1.2864,0;-2.8585,.9274,0;-1.6989,-.3632,0;-.9512,.3086,0;-2.6563,-.0573,0;;1.308,-.9518,0;6.1356,-5.1999,0;8.9543,.39,0;8.1009,-.1313,0;3.8841,-1.5549,0;6.9369,-5.8833,0;7.8343,-5.3323,0;7.6942,-2.5206,0;8.1505,-3.4749,0;7.1172,-1.6308,0;6.5379,-4.2268,0;6.6447,-2.4415,0;8.4579,-3.8159,0;6.2115,-2.1838,0;8.7027,-2.7875,0;8.1444,-1.8808,0;7.5878,-4.3086,0;6.0816,-3.2726,0;5.0483,-1.7246,0;10.2077,-3.7879,0;9.1031,-1.5964,0;4.3549,-3.5577,0;-4.3509,-.4156,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;5.1634,-5.434,0;4.2919,-.6418,0;9.9047,-1.5156,0;-3.4002,-.7256,0;4.4709,-2.3646,0;1.8948,-1.7615,0;-2.2135,2.0885,0;-.789,1.6206,0;-3.3334,1.0838,0;-1.594,-.8521,0;8.9419,.8899,0;9.3934,.1509,0;7.6619,.1079,0;7.2416,-6.2797,0;6.5745,-6.2278,0;8.3055,-5.1651,0;8.0499,-5.7835,0;7.645,-2.023,0;8.1757,-2.3861,0;8.5565,-3.1831,0;8.5092,-3.8232,0;6.7552,-1.2859,0;7.3569,-1.192,0;6.8208,-3.8145,0;6.7678,-1.9569,0;8.5892,-4.2984,0;6.0515,-1.7101,0;9.1426,-3.0252,0;4.8435,-2.1807,0;5.2531,-1.2685,0;4.5922,-1.5198,0;10.1997,-3.288,0;10.2157,-4.2879,0;10.7076,-3.78,0;8.9609,-1.117,0;9.2453,-2.0757,0;9.5824,-1.4542,0;4.4364,-4.0511,0;4.2735,-3.0644,0;3.8616,-3.6392,0;-4.1959,.0598,0;-4.5059,-.891,0;-4.8263,-.2606,0;2.8378,-1.1609,0;2.9411,-2.1555,0;.8065,1.0908,0;10.3911,-1.6313,0;
DuplicatesCHEMBL5199731_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199731_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199731_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199731_t1.sdf