DB00543_p0 (581) |
Formula | C17H16ClN3O |
MW | 313.79 |
InChIKey | QWGDMFLQWFTERH-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 22 |
Number_Rings | 4 |
Number_Bonds | 41 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.63 |
logP | 3.1315 |
PSA | 36.86 |
MR | 99.1897 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 44.07725 |
PM7_Total_Energy_ev | -3423.38524 |
PM7_Electronic_Energy_ev | -25854.9431 |
PM7_Dipole_Debye | 1.43577 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.549 |
PM7_LUMO_Energy_ev | -0.912 |
PM7_COSMO_Area_square_ang | 312.74 |
PM7_COSMO_Volue_cubic_ang | 358.3 |
PM7_Electron_Affinity_ev | 0.912 |
PM7_Ionization_Energy_ev | 8.549 |
PM7_Energy_Gap_ev | 7.637 |
PM7_Global_Hardness_ev | 3.8185 |
PM7_Global_Softness_ev | 0.261882938326568 |
PM7_Chemical_Potential_ev | -4.7305 |
PM7_Electronigativity_ev | 4.7305 |
PM7_Back_Donation_Energy_ev | -0.954625 |
PM7_Electrophilicity_ev | 2.9301597813277467 |
OPENEYE_Name | 8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine |
SMILES | c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4 |
Canonical_SMILES | Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1 |
InChI | 1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 |
InChI_3D | 1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 |
AuxInfo | 1/0/N:1,2,3,4,6,5,14,15,16,17,7,12,8,9,10,11,13,22,19,18,20,21/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s14;s15;s9d13;s14s15;s13s16s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;5.5285,3.7592,0;3.9649,4.5107,0;5.0931,2.8533,0;3.5295,3.6048,0;2.3292,1.193,0;4.9623,4.5834,0;4.0914,2.7717,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;5.8855,4.1092,0;5.9349,3.468,0;3.4836,4.6462,0;4.0152,5.0082,0;5.5747,2.7192,0;5.0456,2.3556,0;3.1705,3.2568,0;3.1239,3.8972,0;5.1789,5.0341,0; |
Duplicates | DB00543_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00543_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00543_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00543_p0.sdf |