CompChem-Database: details for selected entry

DB15596_s0_p0 (12533)

FormulaC19H25N3S
MW327.49
InChIKeyYZQNFFLGIYEXMM-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms23
Number_Rings3
Number_Bonds50
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers1
ONatoms3
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.6
logP3.8461
PSA35.02
MR102.579
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol62.70668
PM7_Total_Energy_ev-3405.56111
PM7_Electronic_Energy_ev-29701.19834
PM7_Dipole_Debye5.0239
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.368
PM7_LUMO_Energy_ev-0.005
PM7_COSMO_Area_square_ang333.99
PM7_COSMO_Volue_cubic_ang419.66
PM7_Electron_Affinity_ev0.005
PM7_Ionization_Energy_ev7.368
PM7_Energy_Gap_ev7.363
PM7_Global_Hardness_ev3.6815
PM7_Global_Softness_ev0.2716284123319299
PM7_Chemical_Potential_ev-3.6865
PM7_Electronigativity_ev3.6865
PM7_Back_Donation_Energy_ev-0.920375
PM7_Electrophilicity_ev1.8457533953551541
OPENEYE_Name(2~{R})-~{N}1,~{N}1,~{N}2,~{N}2-tetramethyl-3-phenothiazin-10-yl-propane-1,2-diamine
SMILESc1ccc2c(c1)N(c3ccccc3S2)CC(CN(C)C)N(C)C
Canonical_SMILESCN(C[C@@H](N(C)C)CN1c2ccccc2Sc2c1cccc2)C
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesDB15596_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