DB15596_s0_p0 (12533) |
Formula | C19H25N3S |
MW | 327.49 |
InChIKey | YZQNFFLGIYEXMM-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 23 |
Number_Rings | 3 |
Number_Bonds | 50 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.6 |
logP | 3.8461 |
PSA | 35.02 |
MR | 102.579 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 62.70668 |
PM7_Total_Energy_ev | -3405.56111 |
PM7_Electronic_Energy_ev | -29701.19834 |
PM7_Dipole_Debye | 5.0239 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.368 |
PM7_LUMO_Energy_ev | -0.005 |
PM7_COSMO_Area_square_ang | 333.99 |
PM7_COSMO_Volue_cubic_ang | 419.66 |
PM7_Electron_Affinity_ev | 0.005 |
PM7_Ionization_Energy_ev | 7.368 |
PM7_Energy_Gap_ev | 7.363 |
PM7_Global_Hardness_ev | 3.6815 |
PM7_Global_Softness_ev | 0.2716284123319299 |
PM7_Chemical_Potential_ev | -3.6865 |
PM7_Electronigativity_ev | 3.6865 |
PM7_Back_Donation_Energy_ev | -0.920375 |
PM7_Electrophilicity_ev | 1.8457533953551541 |
OPENEYE_Name | (2~{R})-~{N}1,~{N}1,~{N}2,~{N}2-tetramethyl-3-phenothiazin-10-yl-propane-1,2-diamine |
SMILES | c1ccc2c(c1)N(c3ccccc3S2)CC(CN(C)C)N(C)C |
Canonical_SMILES | CN(C[C@@H](N(C)C)CN1c2ccccc2Sc2c1cccc2)C |
InChI | 1/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 |
InChI_3D | 1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1 |
AuxInfo | 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,18,17,19,9,10,11,12,21,22,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:48cCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;s17s18;s9s10s17;s13s14s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.0915,4.116,0;.0962,2.384,0;3.4559,4.759,0;1.7238,4.7544,0;2.5965,2.2567,0;1.5939,3.254,0;2.5939,3.2567,0;2.6012,.5067,0;.5939,3.2513,0;2.5912,4.2567,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.3408,3.8649,0;.5239,4.3672,0;-.1596,4.5484,0;-.3375,2.6328,0;.5299,2.1351,0;-.1527,1.9503,0;3.707,4.3267,0;3.8882,5.0102,0;3.2047,5.1913,0;1.9727,5.1881,0;1.475,4.3207,0;1.2901,5.0032,0;3.0965,2.258,0;2.0965,2.2554,0;1.5952,2.754,0;1.5925,3.754,0;3.0939,3.258,0; |
Duplicates | DB15596_s0_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.sdf |