CHEMBL5199887_p0_t0 (2542881) |
Formula | C23H23N5O2S |
MW | 433.53 |
InChIKey | SRQYRRGJSAGGGA-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 31 |
Number_Rings | 6 |
Number_Bonds | 60 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.11 |
logP | 4.9864 |
PSA | 103.37 |
MR | 126.985 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 117.10893 |
PM7_Total_Energy_ev | -4829.26705 |
PM7_Electronic_Energy_ev | -40105.92135 |
PM7_Dipole_Debye | 13.54833 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.45 |
PM7_LUMO_Energy_ev | -1.226 |
PM7_COSMO_Area_square_ang | 442.1 |
PM7_COSMO_Volue_cubic_ang | 496.41 |
PM7_Electron_Affinity_ev | 1.226 |
PM7_Ionization_Energy_ev | 8.45 |
PM7_Energy_Gap_ev | 7.224 |
PM7_Global_Hardness_ev | 3.612 |
PM7_Global_Softness_ev | 0.2768549280177187 |
PM7_Chemical_Potential_ev | -4.838 |
PM7_Electronigativity_ev | 4.838 |
PM7_Back_Donation_Energy_ev | -0.903 |
PM7_Electrophilicity_ev | 3.2400669988925803 |
OPENEYE_Name | 13-(4-nitrophenyl)-4-(2-pyrrolidin-1-ylethyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaene |
SMILES | c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCN6CCCC6)[N+](=O)[O-] |
Canonical_SMILES | O[N](=O)c1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCN1CCCC1 |
InChI | 1/C23H23N5O2S/c29-28(30)18-6-3-16(4-7-18)20-15-27-22-19-14-26(12-11-25-9-1-2-10-25)13-17(19)5-8-21(22)31-23(27)24-20/h3-4,6-7,13-15H,1-2,5,8-12H2 |
InChI_3D | 1S/C23H24N5O2S/c29-28(30)18-6-3-16(4-7-18)20-15-27-22-19-14-26(12-11-25-9-1-2-10-25)13-17(19)5-8-21(22)31-23(27)24-20/h3-4,6-7,13-15H,1-2,5,8-12H2,(H,29,30) |
AuxInfo | 1/0/N:18,19,1,2,16,3,4,17,20,21,23,22,6,5,7,8,10,11,9,12,15,14,13,24,27,25,26,28,29,30,31/E:(1,2)(3,4)(6,7)(9,10)(29,30)/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d6s9;s3d4;d7s8;;s9;d14;s10;s15s16;;s18;s18;s19;;s22;s12d13;s5s6s22;s7s13s14;s20s21s23;s11;s28;d28;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.6314,8.2059,0;5.4527,6.4801,0;6.6313,8.1023,0;6.4526,6.3765,0;1.3043,5.1316,0;-.3137,5.1291,0;3.3845,6.7531,0;5.0472,7.3942,0;.9939,6.0822,0;-.0061,6.0807,0;7.0469,7.1871,0;4.0525,7.4972,0;2.5734,8.1531,0;1.4925,6.949,0;.9912,7.8142,0;-.5075,6.9459,0;-.0088,7.8127,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;3.5512,8.3625,0;.4962,4.5426,0;2.4704,7.1584,0;.5008,1.5426,0;8.0416,7.0841,0;8.6281,7.894,0;8.4497,6.1712,0;1.6592,8.5584,0;5.4267,8.662,0;5.1588,6.0756,0;6.9233,8.5081,0;6.6553,5.9195,0;1.7801,4.9778,0;-.789,4.9739,0;3.4892,6.2641,0;-.89,6.624,0;-.891,7.2667,0;-.4789,7.983,0;.0773,8.3053,0;.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;1.7697,.7476,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0; |
Duplicates | CHEMBL5199887_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.sdf |