CHEMBL100293_p7 (315) |
Formula | C10H16N3O2S |
MW | 242.32 |
InChIKey | GRQFPHLGRKLGII-RBHQPWGPNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 33 |
Rotat_Bonds | 3 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.68 |
logP | 1.8312 |
PSA | 71.93 |
MR | 69.5844 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 103.1719 |
PM7_Total_Energy_ev | -2763.34288 |
PM7_Electronic_Energy_ev | -18121.00764 |
PM7_Dipole_Debye | 9.14522 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.416 |
PM7_LUMO_Energy_ev | -5.282 |
PM7_COSMO_Area_square_ang | 254.15 |
PM7_COSMO_Volue_cubic_ang | 277.24 |
PM7_Electron_Affinity_ev | 5.282 |
PM7_Ionization_Energy_ev | 13.416 |
PM7_Energy_Gap_ev | 8.134 |
PM7_Global_Hardness_ev | 4.067 |
PM7_Global_Softness_ev | 0.24588148512417016 |
PM7_Chemical_Potential_ev | -9.349 |
PM7_Electronigativity_ev | 9.349 |
PM7_Back_Donation_Energy_ev | -1.01675 |
PM7_Electrophilicity_ev | 10.745488197688713 |
OPENEYE_Name | 4-butyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide |
SMILES | c1c[nH+]cc2c1N(CNS2(=O)=O)CCCC |
Canonical_SMILES | CCCCN1CNS(=O)(=O)c2c1cc[nH+]c2 |
InChI | 1/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3/p+1/fC10H16N3O2S/h11H/q+1 |
InChI_3D | 1S/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3/p+1 |
AuxInfo | 1/1/N:7,8,9,1,2,10,3,6,4,5,11,12,13,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:32cCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;s6;s4s6s10;;;s5s12d14d15;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5916,-4.5032,0;2.5944,-3.5032,0;2.5971,-2.5032,0;2.5999,-1.5032,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.0916,-4.5018,0;3.0916,-4.5046,0;2.5902,-5.0032,0;2.0944,-3.5018,0;3.0944,-3.5046,0;2.0971,-2.5018,0;3.0971,-2.5046,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;-.4338,1.2544,0; |
Duplicates | CHEMBL100293_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.sdf |