CHEMBL100192_s0_t0 (213) |
Formula | C22H36N2S2 |
MW | 392.66 |
InChIKey | VZMNUKFLLYHGBK-LNNLXFCONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 62 |
Number_Heavy_Atoms | 26 |
Number_Rings | 2 |
Number_Bonds | 63 |
Rotat_Bonds | 14 |
Unbranched_Chain | 13 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 7.94 |
logP | 7.0531 |
PSA | 89.35 |
MR | 123.089 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -7.74165 |
PM7_Total_Energy_ev | -3915.15017 |
PM7_Electronic_Energy_ev | -33329.42167 |
PM7_Dipole_Debye | 1.58199 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.351 |
PM7_LUMO_Energy_ev | -0.721 |
PM7_COSMO_Area_square_ang | 461.51 |
PM7_COSMO_Volue_cubic_ang | 527.7 |
PM7_Electron_Affinity_ev | 0.721 |
PM7_Ionization_Energy_ev | 8.351 |
PM7_Energy_Gap_ev | 7.63 |
PM7_Global_Hardness_ev | 3.815 |
PM7_Global_Softness_ev | 0.2621231979030144 |
PM7_Chemical_Potential_ev | -4.536 |
PM7_Electronigativity_ev | 4.536 |
PM7_Back_Donation_Energy_ev | -0.95375 |
PM7_Electrophilicity_ev | 2.6966311926605506 |
OPENEYE_Name | (2~{Z},2~{R})-~{N}-dodecyl-2-(2-pyridyl)tetrahydrothiophene-2-carboximidothioic acid |
SMILES | c1ccnc(c1)C2(CCCS2)C(=NCCCCCCCCCCCC)S |
Canonical_SMILES | CCCCCCCCCCCC/N=C(/[C@@]1(CCCS1)c1ccccn1)S |
InChI | 1/C22H36N2S2/c1-2-3-4-5-6-7-8-9-10-12-18-24-21(25)22(16-14-19-26-22)20-15-11-13-17-23-20/h11,13,15,17H,2-10,12,14,16,18-19H2,1H3,(H,24,25)/f/h25H |
InChI_3D | 1S/C22H36N2S2/c1-2-3-4-5-6-7-8-9-10-12-18-24-21(25)22(16-14-19-26-22)20-15-11-13-17-23-20/h11,13,15,17H,2-10,12,14,16,18-19H2,1H3,(H,24,25)/t22-/m1/s1 |
AuxInfo | 1/1/N:11,12,13,14,15,16,17,18,19,20,1,21,2,7,3,8,4,22,9,5,6,10,23,24,26,25/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s6s8;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d4s5;w6s22;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3621,3.7927,0;3.9992,2.5378,0;3.1328,3.0402,0;3.7869,1.5607,0;2.3856,2.3732,0;-5.246,14.4385,0;-4.6612,13.6274,0;-4.0763,12.8162,0;-3.4915,12.0051,0;-2.9066,11.1939,0;-2.3218,10.3828,0;-1.7369,9.5716,0;-1.1521,8.7605,0;-.5672,7.9494,0;.0176,7.1382,0;.6025,6.3271,0;1.1873,5.5159,0;0,2.0104,0;1.7722,4.7048,0;2.7921,1.4546,0;.3672,3.6918,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2038,2.994,0;4.4741,2.3816,0;2.7624,3.3761,0;3.4278,3.4439,0;4.284,1.5072,0;3.7866,1.0607,0;-5.6516,14.1461,0;-4.8404,14.7309,0;-5.5384,14.8441,0;-4.2556,13.9198,0;-5.0667,13.3349,0;-3.6707,13.1086,0;-4.4819,12.5238,0;-3.0859,12.2975,0;-3.897,11.7126,0;-2.501,11.4864,0;-3.3122,10.9015,0;-1.9162,10.6752,0;-2.7273,10.0904,0;-1.3313,9.8641,0;-2.1425,9.2792,0;-.7465,9.0529,0;-1.5576,8.4681,0;-.1616,8.2418,0;-.9728,7.6569,0;.4232,7.4306,0;-.3879,6.8458,0;1.0081,6.6195,0;.1969,6.0346,0;1.5929,5.8084,0;.7818,5.2235,0;.0748,4.0974,0; |
Duplicates | CHEMBL100192_s0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.sdf |