CHEMBL5199644_t1 (2542629) |
Formula | C15H18N4O4S |
MW | 350.39 |
InChIKey | QTXUOXLHIKMVID-HCKMINDGNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 44 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.25 |
logP | 1.9696 |
PSA | 121.44 |
MR | 88.4246 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -45.64298 |
PM7_Total_Energy_ev | -4185.46502 |
PM7_Electronic_Energy_ev | -29686.16764 |
PM7_Dipole_Debye | 9.03614 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.894 |
PM7_LUMO_Energy_ev | -1.032 |
PM7_COSMO_Area_square_ang | 362.38 |
PM7_COSMO_Volue_cubic_ang | 395.44 |
PM7_Electron_Affinity_ev | 1.032 |
PM7_Ionization_Energy_ev | 8.894 |
PM7_Energy_Gap_ev | 7.862 |
PM7_Global_Hardness_ev | 3.931 |
PM7_Global_Softness_ev | 0.2543881963876876 |
PM7_Chemical_Potential_ev | -4.963 |
PM7_Electronigativity_ev | 4.963 |
PM7_Back_Donation_Energy_ev | -0.98275 |
PM7_Electrophilicity_ev | 3.1329647672348004 |
OPENEYE_Name | ~{N}-cyclopropyl-2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxamide |
SMILES | c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)NC3CC3 |
Canonical_SMILES | CNS(=O)(=O)Cc1ccc(cc1)n1[nH]c(cc1=O)C(=O)NC1CC1 |
InChI | 1/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,18H,4-5,9H2,1H3,(H,17,21)/f/h17H |
InChI_3D | 1S/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,18H,4-5,9H2,1H3,(H,17,21) |
AuxInfo | 1/1/N:14,1,2,11,12,3,4,5,15,6,13,7,8,9,10,19,18,16,17,23,20,21,22,24/E:(2,3)(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;s11;s11s12;;s6;s8;s7s9s16;s10s13;s14;d10;;;d9;s15s19d21d22;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s19;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;4.0711,-1.0787,0;4.0005,-2.0762,0;3.1698,-1.5161,0;1.3569,8.0543,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;4.5684,-1.027,0;3.934,-.5978,0;3.7971,-2.5329,0;4.4856,-2.1974,0;2.8223,-1.8756,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;2.7869,-.2499,0;.0582,7.8023,0; |
Duplicates | CHEMBL5199644_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.sdf |