CHEMBL100407 (431) |
Formula | C20H20N2O2S |
MW | 352.45 |
InChIKey | CMSHFTOEGDZOAU-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 48 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.55 |
logP | 4.3621 |
PSA | 69.81 |
MR | 109.709 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -7.34118 |
PM7_Total_Energy_ev | -3865.57709 |
PM7_Electronic_Energy_ev | -31691.00354 |
PM7_Dipole_Debye | 8.01659 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.697 |
PM7_LUMO_Energy_ev | -0.824 |
PM7_COSMO_Area_square_ang | 343.24 |
PM7_COSMO_Volue_cubic_ang | 418.02 |
PM7_Electron_Affinity_ev | 0.824 |
PM7_Ionization_Energy_ev | 7.697 |
PM7_Energy_Gap_ev | 6.873 |
PM7_Global_Hardness_ev | 3.4365 |
PM7_Global_Softness_ev | 0.29099374363451186 |
PM7_Chemical_Potential_ev | -4.2605 |
PM7_Electronigativity_ev | 4.2605 |
PM7_Back_Donation_Energy_ev | -0.859125 |
PM7_Electrophilicity_ev | 2.641038884038993 |
OPENEYE_Name | (1~{S})-9-methoxy-1-(o-tolylmethyl)-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one |
SMILES | c1ccc(c(c1)C)CN2c3c4cc(ccc4sc3C(=O)NCC2)OC |
Canonical_SMILES | COc1ccc2c(c1)c1N(CCNC(=O)c1s2)Cc1ccccc1C |
InChI | 1/C20H20N2O2S/c1-13-5-3-4-6-14(13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)/f/h21H |
InChI_3D | 1S/C20H20N2O2S/c1-13-5-3-4-6-14(13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23) |
AuxInfo | 1/1/N:18,19,1,2,3,4,5,6,16,17,7,20,9,10,12,8,13,11,14,15,21,22,23,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s8;s5d7;s6d8;d11;s14;;s16;s9;;s10;s15s16;s11s17s20;d15;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-3.6521,4.035,0;-3.4588,5.0161,0;-1.9527,3.7002,0;-1.7594,4.6814,0;.8675,1.5027,0;0,2.0104,0;-.901,5.1943,0;-2.899,3.377,0;-2.5125,5.3393,0;-1.1235,6.1692,0;-.5,6.951,0;1.1235,6.1692,0;.901,5.1943,0;2.3856,2.3732,0;-4.0386,2.0727,0;0,3.7604,0;.5,6.951,0;0,4.7604,0;-.9339,7.852,0;-3.0923,2.3959,0;-2.1195,6.2589,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.1252,3.8734,0;-3.8354,5.3451,0;-1.5761,3.3713,0;1.4352,6.5601,0;1.574,5.9523,0;1.401,5.1943,0;1.0122,4.7068,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.2002,2.5458,0;-3.877,1.5995,0;-4.5118,1.9111,0;-.5,3.7604,0;.5,3.7604,0;.7169,7.4015,0; |
Duplicates | CHEMBL100407 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.sdf |