CHEMBL100378 (400) |
Formula | C24H26O7S |
MW | 458.53 |
InChIKey | ZDRROHWAEYFVIA-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 62 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 4 |
ONatoms | 7 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.76 |
logP | 4.17 |
PSA | 97.75 |
MR | 119.89 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -196.12509 |
PM7_Total_Energy_ev | -5540.38286 |
PM7_Electronic_Energy_ev | -50157.40478 |
PM7_Dipole_Debye | 3.78729 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.802 |
PM7_LUMO_Energy_ev | -0.387 |
PM7_COSMO_Area_square_ang | 429.15 |
PM7_COSMO_Volue_cubic_ang | 518.34 |
PM7_Electron_Affinity_ev | 0.387 |
PM7_Ionization_Energy_ev | 8.802 |
PM7_Energy_Gap_ev | 8.415 |
PM7_Global_Hardness_ev | 4.2075 |
PM7_Global_Softness_ev | 0.23767082590612001 |
PM7_Chemical_Potential_ev | -4.5945 |
PM7_Electronigativity_ev | 4.5945 |
PM7_Back_Donation_Energy_ev | -1.051875 |
PM7_Electrophilicity_ev | 2.5085478609625667 |
OPENEYE_Name | (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one |
SMILES | c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC)OC)SCC |
Canonical_SMILES | CCS[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC |
InChI | 1/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3 |
InChI_3D | 1S/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3/t15-,20+,21-,23+/m0/s1 |
AuxInfo | 1/0/N:20,21,22,23,24,3,4,1,2,14,15,7,5,6,19,8,9,10,11,16,18,12,17,13,25,29,30,31,28,26,27,32/E:(2,3)(6,7)(18,19)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;s5s7;s6;s13s16;s14s17s18;;;;;s20;d13;s8s15;s9s15;s13s14;s10s21;s11s22;s12s23;s17s24;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-4.6788,3.2079,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-5.4457,2.5661,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-4.9997,3.5913,0;-4.3579,2.8245,0;-4.2954,3.5288,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;-5.8291,2.2452,0;-5.7666,2.9495,0; |
Duplicates | CHEMBL100378 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.sdf |