CHEMBL100301 (324) |
Formula | C21H22N2O3S |
MW | 382.48 |
InChIKey | KHIVJUGWFVBXIC-QWOVJGMINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 27 |
Number_Rings | 4 |
Number_Bonds | 52 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.65 |
logP | 4.4508 |
PSA | 79.04 |
MR | 116.042 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -44.64124 |
PM7_Total_Energy_ev | -4310.4093 |
PM7_Electronic_Energy_ev | -36441.44968 |
PM7_Dipole_Debye | 5.71085 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.726 |
PM7_LUMO_Energy_ev | -0.905 |
PM7_COSMO_Area_square_ang | 371.55 |
PM7_COSMO_Volue_cubic_ang | 449.71 |
PM7_Electron_Affinity_ev | 0.905 |
PM7_Ionization_Energy_ev | 7.726 |
PM7_Energy_Gap_ev | 6.821 |
PM7_Global_Hardness_ev | 3.4105 |
PM7_Global_Softness_ev | 0.2932121389825539 |
PM7_Chemical_Potential_ev | -4.3155 |
PM7_Electronigativity_ev | 4.3155 |
PM7_Back_Donation_Energy_ev | -0.852625 |
PM7_Electrophilicity_ev | 2.730324036065093 |
OPENEYE_Name | (3~{R})-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one |
SMILES | c1cc(cc(c1)OC)CN2c3c4cc(ccc4sc3C(=O)NC(C2)C)OC |
Canonical_SMILES | COc1cccc(c1)CN1C[C@@H](C)NC(=O)c2c1c1cc(OC)ccc1s2 |
InChI | 1/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/f/h22H |
InChI_3D | 1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1 |
AuxInfo | 1/1/N:18,20,19,1,2,3,4,5,7,6,16,21,17,9,12,11,8,13,10,14,15,22,23,24,26,25,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s8;s4d6;d3s7;s5d8;d10;s14;;s16;s17;;;s9;s15s17;s10s16s21;d15;s11s19;s12s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.1398,-3.3015,0;1.0856,-3.6261,0;.702,-1.6632,0;.8675,1.5027,0;1.6478,-1.9878,0;.8675,.4975,0;2.5219,-1.5021,0;-.0521,-2.3201,0;0,2.0104,0;1.8396,-2.9693,0;3.254,-2.1833,0;4.243,-2.0357,0;3.4251,.0571,0;4.3803,-.239,0;6.1111,.0193,0;-1.752,-2.6524,0;-.866,3.5104,0;1.7328,-.0038,0;4.7443,-1.1704,0;2.5981,-.505,0;4.8052,-2.8628,0;-.9979,-1.9955,0;0,3.0104,0;2.8323,-3.0901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.2373,-3.6299,0;1.1815,-4.1168,0;.606,-1.1725,0;1.3012,1.7514,0;3.6758,.4898,0;3.0591,.3977,0;4.4184,.2595,0;6.1849,-.4752,0;6.0373,.5138,0;6.6056,.0931,0;-1.4235,-3.0294,0;-2.0804,-2.2753,0;-2.129,-2.9808,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;5.2428,-1.2085,0; |
Duplicates | CHEMBL100301;CHEMBL103304 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.sdf |