CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15596_s0_p7 (12534)

Formula C₁₉H₂₆N₃S

MW 328.49

InChIKey YZQNFFLGIYEXMM-ARNXVZSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 2.429

PSA 36.22

MR 103.837

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.07576

PM7_Total_Energy_ev -3413.02862

PM7_Electronic_Energy_ev -30026.57403

PM7_Dipole_Debye 10.04638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.825

PM7_LUMO_Energy_ev -3.623

PM7_COSMO_Area_square_ang 339.13

PM7_COSMO_Volue_cubic_ang 426

PM7_Electron_Affinity_ev 3.623

PM7_Ionization_Energy_ev 10.825

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -7.224

PM7_Electronigativity_ev 7.224

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 7.246067203554568

OPENEYE_Name [(1~{R})-1-[(dimethylamino)methyl]-2-phenothiazin-10-yl-ethyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(CN(C)C)[NH+](C)C

Canonical_SMILES CN(C[C@@H]([NH+](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/p+1/fC19H26N3S/h21H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.5912,4.2594,0;4.5938,3.262,0;2.5965,2.2567,0;1.5939,3.254,0;2.5939,3.2567,0;2.6012,.5067,0;.5939,3.2513,0;3.5938,3.2594,0;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;3.0912,4.258,0;4.0912,4.2607,0;3.5898,4.7594,0;4.5925,3.762,0;4.5952,2.762,0;5.0938,3.2634,0;3.0965,2.258,0;2.0965,2.2554,0;1.5952,2.754,0;1.5925,3.754,0;2.5925,3.7567,0;3.5952,2.7594,0;

Duplicates DB15596_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p7.sdf

Formula	C₁₉H₂₆N₃S
MW	328.49
InChIKey	YZQNFFLGIYEXMM-ARNXVZSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	2.429
PSA	36.22
MR	103.837
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.07576
PM7_Total_Energy_ev	-3413.02862
PM7_Electronic_Energy_ev	-30026.57403
PM7_Dipole_Debye	10.04638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.825
PM7_LUMO_Energy_ev	-3.623
PM7_COSMO_Area_square_ang	339.13
PM7_COSMO_Volue_cubic_ang	426
PM7_Electron_Affinity_ev	3.623
PM7_Ionization_Energy_ev	10.825
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-7.224
PM7_Electronigativity_ev	7.224
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	7.246067203554568
OPENEYE_Name	[(1~{R})-1-[(dimethylamino)methyl]-2-phenothiazin-10-yl-ethyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(CN(C)C)[NH+](C)C
Canonical_SMILES	CN(C[C@@H]([NH+](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/p+1/fC19H26N3S/h21H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.5912,4.2594,0;4.5938,3.262,0;2.5965,2.2567,0;1.5939,3.254,0;2.5939,3.2567,0;2.6012,.5067,0;.5939,3.2513,0;3.5938,3.2594,0;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;3.0912,4.258,0;4.0912,4.2607,0;3.5898,4.7594,0;4.5925,3.762,0;4.5952,2.762,0;5.0938,3.2634,0;3.0965,2.258,0;2.0965,2.2554,0;1.5952,2.754,0;1.5925,3.754,0;2.5925,3.7567,0;3.5952,2.7594,0;
Duplicates	DB15596_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p7.sdf