CHEMBL100280_p7 (300) |
Formula | C20H26N3O6S |
MW | 436.5 |
InChIKey | WGMQZHYPIKBUML-QXUCNWAMNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 58 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.15 |
logP | 3.0953 |
PSA | 117.99 |
MR | 114.806 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 2.17948 |
PM7_Total_Energy_ev | -5305.52898 |
PM7_Electronic_Energy_ev | -47504.96061 |
PM7_Dipole_Debye | 17.41579 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.827 |
PM7_LUMO_Energy_ev | -4.193 |
PM7_COSMO_Area_square_ang | 391.06 |
PM7_COSMO_Volue_cubic_ang | 505.16 |
PM7_Electron_Affinity_ev | 4.193 |
PM7_Ionization_Energy_ev | 11.827 |
PM7_Energy_Gap_ev | 7.634 |
PM7_Global_Hardness_ev | 3.817 |
PM7_Global_Softness_ev | 0.26198585276395076 |
PM7_Chemical_Potential_ev | -8.01 |
PM7_Electronigativity_ev | 8.01 |
PM7_Back_Donation_Energy_ev | -0.95425 |
PM7_Electrophilicity_ev | 8.404519255960178 |
OPENEYE_Name | 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-(morpholin-4-ium-4-ylmethyl)benzenecarbohydroxamic acid |
SMILES | c1cc(c(c(c1)C[NH+]2CCOCC2)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO |
Canonical_SMILES | COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)C[NH+]1CCOCC1)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)/p+1/fC20H26N3O6S/h21,23H/q+1 |
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)/p+1 |
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:56cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.2648,-3.196,0;3.9274,-4.1374,0;3.6227,-2.4293,0;.1837,-7.4548,0;-1.4479,-6.8646,0;.5256,-6.5096,0;-1.1059,-5.9194,0;2.9378,-4.3139,0;2.6331,-2.6058,0;2.2857,-3.549,0;-.8013,-7.6276,0;-.1175,-5.737,0;2.6004,-5.2552,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.0815,-3.0915,0;-.4972,-9.3327,0;1.9911,-1.8392,0;.8675,-.4975,0;3.247,-6.0181,0;.5628,-3.8563,0;1.6165,-5.4337,0;1.1631,-5.1368,0;-.7177,-4.4565,0;.8675,1.5129,0;2.9096,-6.9595,0;-1.1415,-8.5679,0;.2227,-4.7967,0;4.757,-3.1082,0;4.2501,-4.5193,0;3.7935,-1.9594,0;.5053,-7.8377,0;-1.94,-6.9532,0;1.0181,-6.4232,0;-1.4292,-5.538,0;-.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;-.4638,-3.4137,0;.3009,-2.7694,0;-.4036,-2.7092,0;-.1148,-9.0105,0;-.8795,-9.6549,0;-.175,-9.7151,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7389,-5.9289,0;3.2329,-7.3409,0;.5465,-.8808,0; |
Duplicates | CHEMBL100280_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.sdf |