CHEMBL5199785 (2542780) |
Formula | C27H24N2O5S |
MW | 488.56 |
InChIKey | LOTUGZABONLMPG-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 35 |
Number_Rings | 5 |
Number_Bonds | 63 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.88 |
logP | 6.2678 |
PSA | 101.93 |
MR | 135.255 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -75.79913 |
PM7_Total_Energy_ev | -5663.69278 |
PM7_Electronic_Energy_ev | -54121.45535 |
PM7_Dipole_Debye | 3.21052 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.307 |
PM7_LUMO_Energy_ev | -0.728 |
PM7_COSMO_Area_square_ang | 426.87 |
PM7_COSMO_Volue_cubic_ang | 565.66 |
PM7_Electron_Affinity_ev | 0.728 |
PM7_Ionization_Energy_ev | 8.307 |
PM7_Energy_Gap_ev | 7.579 |
PM7_Global_Hardness_ev | 3.7895 |
PM7_Global_Softness_ev | 0.2638870563398865 |
PM7_Chemical_Potential_ev | -4.5175 |
PM7_Electronigativity_ev | 4.5175 |
PM7_Back_Donation_Energy_ev | -0.947375 |
PM7_Electrophilicity_ev | 2.6926779588336194 |
OPENEYE_Name | 5-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1~{H}-indol-3-yl]methyl]-2,3-dimethoxy-phenol |
SMILES | c1ccc(cc1)S(=O)(=O)n2ccc(c2)c3c(c4ccccc4[nH]3)Cc5cc(c(c(c5)OC)OC)O |
Canonical_SMILES | COc1cc(cc(c1OC)O)Cc1c([nH]c2c1cccc2)c1ccn(c1)S(=O)(=O)c1ccccc1 |
InChI | 1/C27H24N2O5S/c1-33-25-16-18(15-24(30)27(25)34-2)14-22-21-10-6-7-11-23(21)28-26(22)19-12-13-29(17-19)35(31,32)20-8-4-3-5-9-20/h3-13,15-17,28,30H,14H2,1-2H3 |
InChI_3D | 1S/C27H24N2O5S/c1-33-25-16-18(15-24(30)27(25)34-2)14-22-21-10-6-7-11-23(21)28-26(22)19-12-13-29(17-19)35(31,32)20-8-4-3-5-9-20/h3-13,15-17,28,30H,14H2,1-2H3 |
AuxInfo | 1/0/N:25,26,1,4,5,2,3,8,9,6,7,10,13,27,11,12,14,17,16,23,15,18,19,20,21,24,22,28,29,32,30,31,33,34,35/E:(4,5)(8,9)(31,32)/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;;d6;s10d14;d11s12;s15;d7s15;s11;d12;d20s21;d8s9;s16d18;;;s17s18;s19s24;s13s14;;;s20;s21s25;s22s26;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:9.0798,-2.3455,0;;0,1.0058,0;8.1685,-2.7575,0;9.1844,-1.351,0;.868,-.4978,0;.868,1.5138,0;7.3537,-2.1689,0;8.3695,-.7624,0;4.8734,1.3133,0;2.6404,-2.9558,0;4.2905,-2.4198,0;5.824,1.003,0;4.8736,-.3086,0;1.736,-.0012,0;4.2858,.5024,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;2.951,-3.9119,0;4.6011,-3.3758,0;3.9329,-4.1267,0;7.45,-1.1684,0;3.2858,.5023,0;5.8916,-4.531,0;3.5727,-5.8209,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8287,.0027,0;6.0539,-1.3935,0;7.2249,.2278,0;2.2796,-4.653,0;5.5798,-3.5809,0;4.2419,-5.0777,0;6.6394,-.5829,0;9.4851,-2.6383,0;-.4327,-.2506,0;-.4337,1.2545,0;8.1184,-3.2549,0;9.6409,-1.147,0;.8677,-.9978,0;.868,2.0138,0;6.8981,-2.3749,0;8.4219,-.2652,0;4.719,1.7889,0;2.1515,-2.8511,0;4.6246,-2.0477,0;6.228,1.2976,0;4.719,-.7841,0;5.4165,-4.6869,0;6.3667,-4.3751,0;6.0475,-5.0061,0;3.2011,-5.4863,0;3.9443,-6.1554,0;3.2381,-6.1924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;1.7909,-4.5476,0; |
Duplicates | CHEMBL5199785 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.sdf |