DB15971_s0_p0 (12690) |
Formula | C19H21ClN2S |
MW | 344.9 |
InChIKey | XRYLGRGAWQSVQW-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 23 |
Number_Rings | 4 |
Number_Bonds | 47 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.22 |
logP | 4.2116 |
PSA | 31.78 |
MR | 105.378 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 62.94432 |
PM7_Total_Energy_ev | -3432.27345 |
PM7_Electronic_Energy_ev | -28162.69994 |
PM7_Dipole_Debye | 2.00583 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.06 |
PM7_LUMO_Energy_ev | -0.505 |
PM7_COSMO_Area_square_ang | 342.76 |
PM7_COSMO_Volue_cubic_ang | 410.64 |
PM7_Electron_Affinity_ev | 0.505 |
PM7_Ionization_Energy_ev | 8.06 |
PM7_Energy_Gap_ev | 7.555 |
PM7_Global_Hardness_ev | 3.7775 |
PM7_Global_Softness_ev | 0.26472534745201853 |
PM7_Chemical_Potential_ev | -4.2825 |
PM7_Electronigativity_ev | 4.2825 |
PM7_Back_Donation_Energy_ev | -0.944375 |
PM7_Electrophilicity_ev | 2.4275057908669755 |
OPENEYE_Name | 1-[(5~{R})-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine |
SMILES | c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CCN(CC4)C |
Canonical_SMILES | CN1CCN(CC1)[C@@H]1Cc2ccccc2Sc2c1cc(Cl)cc2 |
InChI | 1/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3 |
InChI_3D | 1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/t17-/m1/s1 |
AuxInfo | 1/0/N:19,1,2,3,4,6,5,16,17,14,15,13,7,8,12,9,18,10,11,23,21,20,22/E:(8,9)(10,11)/rA:44cCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;s9s13;;s14s15s18;s16s17s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:-2.6485,-2.6669,0;-2.6429,-3.6774,0;-1.7753,-2.1594,0;-1.7641,-4.1806,0;1.4532,-4.8869,0;2.4545,-4.8017,0;2.3026,-3.0638,0;-.9023,-2.6572,0;1.3041,-3.1564,0;-.8966,-3.6677,0;.8793,-4.0679,0;2.8791,-3.8903,0;-.1116,-2.0246,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1027,-4.2923,0;3.8754,-3.8038,0;-3.0826,-2.4188,0;-3.0747,-3.9294,0;-1.7774,-1.6594,0;-1.7606,-4.6806,0;1.2415,-5.3398,0;2.7408,-5.2116,0;2.5131,-2.6103,0;-.5029,-1.7133,0;.1049,-1.5739,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3549,-2.1365,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0; |
Duplicates | DB15971_s0_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p0.sdf |