CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08967_s0_p7 (8591)

Formula C₁₉H₂₆N₃O₂S₂

MW 392.55

InChIKey VWNWVCJGUMZDIU-LIPMKPIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.2184

PSA 78.74

MR 112.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.06631

PM7_Total_Energy_ev -4180.56972

PM7_Electronic_Energy_ev -36870.73209

PM7_Dipole_Debye 13.22564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev -3.781

PM7_COSMO_Area_square_ang 374.01

PM7_COSMO_Volue_cubic_ang 469.1

PM7_Electron_Affinity_ev 3.781

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 7.585039722386297

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CC(C)[NH+](C)C

Canonical_SMILES C[NH+]([C@H](CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C)C)C

InChI 1/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/p+1/fC19H26N3O2S2/h20H/q+1

InChI_3D 1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,6,5,7,18,19,12,8,9,10,11,21,22,20,23,24,25,26/E:(2,3)(4,5)(23,24)/F:m/E:m/CRV:26.6/rA:52cCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;;;;s13s18;s8s9s18;s14s15s19;s16s17;;;s10s11;s12s22d23d24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;6.9488,2.0016,0;7.8138,.501,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.5945,3.004,0;1.5972,2.004,0;1.0959,2.5027,0;3.5945,3.0094,0;3.5918,4.0094,0;4.0932,3.5107,0;3.0905,4.508,0;2.0905,4.5053,0;2.5892,5.0067,0;6.4488,2.002,0;7.4488,2.0013,0;6.9492,2.5016,0;8.0641,.9339,0;7.5635,.0682,0;8.2467,.2507,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;

Duplicates DB08967_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p7.sdf

Formula	C₁₉H₂₆N₃O₂S₂
MW	392.55
InChIKey	VWNWVCJGUMZDIU-LIPMKPIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.2184
PSA	78.74
MR	112.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.06631
PM7_Total_Energy_ev	-4180.56972
PM7_Electronic_Energy_ev	-36870.73209
PM7_Dipole_Debye	13.22564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	-3.781
PM7_COSMO_Area_square_ang	374.01
PM7_COSMO_Volue_cubic_ang	469.1
PM7_Electron_Affinity_ev	3.781
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	7.585039722386297
OPENEYE_Name	[(1~{S})-2-[2-(dimethylsulfamoyl)phenothiazin-10-yl]-1-methyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CC(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C)C)C
InChI	1/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/p+1/fC19H26N3O2S2/h20H/q+1
InChI_3D	1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,6,5,7,18,19,12,8,9,10,11,21,22,20,23,24,25,26/E:(2,3)(4,5)(23,24)/F:m/E:m/CRV:26.6/rA:52cCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;;;;s13s18;s8s9s18;s14s15s19;s16s17;;;s10s11;s12s22d23d24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;6.9488,2.0016,0;7.8138,.501,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.5945,3.004,0;1.5972,2.004,0;1.0959,2.5027,0;3.5945,3.0094,0;3.5918,4.0094,0;4.0932,3.5107,0;3.0905,4.508,0;2.0905,4.5053,0;2.5892,5.0067,0;6.4488,2.002,0;7.4488,2.0013,0;6.9492,2.5016,0;8.0641,.9339,0;7.5635,.0682,0;8.2467,.2507,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;
Duplicates	DB08967_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p7.sdf