CHEMBL100280_p0 (299) |
Formula | C20H25N3O6S |
MW | 435.49 |
InChIKey | WGMQZHYPIKBUML-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 57 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.15 |
logP | 2.8811 |
PSA | 116.79 |
MR | 113.844 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -139.77763 |
PM7_Total_Energy_ev | -5298.36773 |
PM7_Electronic_Energy_ev | -46893.47941 |
PM7_Dipole_Debye | 6.62955 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.179 |
PM7_LUMO_Energy_ev | -0.632 |
PM7_COSMO_Area_square_ang | 392.47 |
PM7_COSMO_Volue_cubic_ang | 502.98 |
PM7_Electron_Affinity_ev | 0.632 |
PM7_Ionization_Energy_ev | 9.179 |
PM7_Energy_Gap_ev | 8.547 |
PM7_Global_Hardness_ev | 4.2735 |
PM7_Global_Softness_ev | 0.234000234000234 |
PM7_Chemical_Potential_ev | -4.9055 |
PM7_Electronigativity_ev | 4.9055 |
PM7_Back_Donation_Energy_ev | -1.068375 |
PM7_Electrophilicity_ev | 2.8154826547326546 |
OPENEYE_Name | 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-(morpholinomethyl)benzenecarbohydroxamic acid |
SMILES | c1cc(c(c(c1)CN2CCOCC2)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO |
Canonical_SMILES | COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)CN1CCOCC1)C |
InChI | 1/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/f/h21H |
InChI_3D | 1S/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24) |
AuxInfo | 1/1/N:18,19,1,3,2,4,5,6,7,14,15,16,17,20,9,11,12,8,10,13,22,23,21,24,28,25,26,29,27,30/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;s9;s14s15s20;s13;s10s18;d13;;;s16s17;s22;s11s19;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s28;/rC:-.0046,-3.9976,0;.8586,-4.5026,0;-.0045,-2.9975,0;6.7306,-3.1424,0;5.8587,-4.6424,0;5.8616,-2.6372,0;4.9896,-4.1372,0;1.7306,-4.0026,0;.8675,-2.4975,0;1.7395,-2.9975,0;6.7248,-4.1424,0;4.9867,-3.1321,0;2.5936,-4.5077,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2605,-1.127,0;7.5864,-5.645,0;.8675,-1.4975,0;.8675,-.4975,0;2.5877,-5.5077,0;3.2576,-2.127,0;3.4626,-4.0128,0;4.6247,-1.765,0;3.6196,-3.4941,0;.8675,1.5129,0;3.4508,-6.0128,0;7.5893,-4.645,0;4.1221,-2.6295,0;-.4383,-4.2463,0;.8564,-5.0026,0;-.4371,-2.7469,0;7.1647,-2.8943,0;5.8579,-5.1424,0;5.8645,-2.1372,0;4.5566,-4.3872,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.7605,-1.1255,0;3.7605,-1.1285,0;3.262,-.627,0;7.0864,-5.6435,0;8.0864,-5.6464,0;7.5849,-6.145,0;1.3675,-1.4975,0;.3675,-1.4975,0;2.1532,-5.7551,0;3.4478,-6.5128,0; |
Duplicates | CHEMBL100280_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.sdf |