CHEMBL5199741_p0 (2542735) |
Formula | C27H30N2O4S |
MW | 478.61 |
InChIKey | WQJSSKJHGOUYLQ-DFLUKEIKNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 64 |
Number_Heavy_Atoms | 34 |
Number_Rings | 4 |
Number_Bonds | 67 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.91 |
logP | 5.7166 |
PSA | 98.08 |
MR | 136.573 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -95.80408 |
PM7_Total_Energy_ev | -5451.32416 |
PM7_Electronic_Energy_ev | -48011.52723 |
PM7_Dipole_Debye | 2.05926 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.94 |
PM7_LUMO_Energy_ev | -0.532 |
PM7_COSMO_Area_square_ang | 491.47 |
PM7_COSMO_Volue_cubic_ang | 579.62 |
PM7_Electron_Affinity_ev | 0.532 |
PM7_Ionization_Energy_ev | 8.94 |
PM7_Energy_Gap_ev | 8.408 |
PM7_Global_Hardness_ev | 4.204 |
PM7_Global_Softness_ev | 0.23786869647954328 |
PM7_Chemical_Potential_ev | -4.736 |
PM7_Electronigativity_ev | 4.736 |
PM7_Back_Donation_Energy_ev | -1.051 |
PM7_Electrophilicity_ev | 2.667661274976213 |
OPENEYE_Name | (1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide |
SMILES | c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCC4C(=O)N)C |
Canonical_SMILES | Cc1cc(OCc2ccc(cc2)CN2CCC[C@@H]2C(=O)N)cc(c1)CS(=O)(=O)c1ccccc1 |
InChI | 1/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/f/h28H2 |
InChI_3D | 1S/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/t26-/m1/s1 |
AuxInfo | 1/1/N:24,1,2,3,20,8,9,21,4,5,6,7,22,10,11,12,25,26,27,15,13,14,16,17,18,23,19,29,28,30,31,32,33,34/E:(3,4)(6,7)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;;s20;s20;s19s21;s15;s13;s14;s16;s22s23s25;s19;d19;;;s17s26;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.2306,14.5738,0;3.0982,14.0763,0;1.3632,14.0762,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;3.0983,13.0711,0;1.3633,13.071,0;3.0964,9.0622,0;2.2311,7.5582,0;1.3613,9.0595,0;.4977,3.5426,0;.4947,5.553,0;3.1008,8.0622,0;2.231,9.5634,0;1.3569,8.0543,0;2.2308,12.5634,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9683,7.5647,0;.4993,2.5426,0;.4931,6.553,0;2.2309,10.5634,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;3.2309,11.5635,0;1.2309,11.5633,0;.4916,7.553,0;2.2309,11.5634,0;2.2306,15.0738,0;3.5308,14.327,0;.9305,14.3268,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;3.532,12.8225,0;.9295,12.8223,0;3.529,9.3128,0;2.2333,7.0582,0;.9286,9.3101,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.217,7.9985,0;3.7196,7.131,0;4.4021,7.316,0;.9993,2.5434,0;-.0007,2.5418,0;-.0069,6.5522,0;.9931,6.5538,0;1.7309,10.5633,0;2.7309,10.5634,0;3.6694,1.321,0;4.1772,.6194,0; |
Duplicates | CHEMBL5199741_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.sdf |