CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01615_s0_p7 (1847)

Formula C₁₉H₂₃N₂OS

MW 327.46

InChIKey XLOQNFNTQIRSOX-MYLNGYRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.0899

PSA 50.05

MR 101.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.87456

PM7_Total_Energy_ev -3482.01625

PM7_Electronic_Energy_ev -28850.73779

PM7_Dipole_Debye 13.17569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 335.93

PM7_COSMO_Volue_cubic_ang 410.62

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 6.616

PM7_Global_Hardness_ev 3.308

PM7_Global_Softness_ev 0.3022974607013301

PM7_Chemical_Potential_ev -7.122

PM7_Electronigativity_ev 7.122

PM7_Back_Donation_Energy_ev -0.827

PM7_Electrophilicity_ev 7.666699516324063

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

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

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

InChI 1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/p+1/fC19H23N2OS/h20H/q+1

InChI_3D 1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:15,14,16,17,1,2,4,5,3,6,7,18,19,13,8,9,10,11,12,21,20,22,23/E:(3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;s13;;;;;s15s18;s9s10s18;s16s17s19;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;6.0824,1.5022,0;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;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;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;

Duplicates DB01615_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01615_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01615_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01615_s0_p7.sdf

Formula	C₁₉H₂₃N₂OS
MW	327.46
InChIKey	XLOQNFNTQIRSOX-MYLNGYRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.0899
PSA	50.05
MR	101.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.87456
PM7_Total_Energy_ev	-3482.01625
PM7_Electronic_Energy_ev	-28850.73779
PM7_Dipole_Debye	13.17569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	335.93
PM7_COSMO_Volue_cubic_ang	410.62
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	6.616
PM7_Global_Hardness_ev	3.308
PM7_Global_Softness_ev	0.3022974607013301
PM7_Chemical_Potential_ev	-7.122
PM7_Electronigativity_ev	7.122
PM7_Back_Donation_Energy_ev	-0.827
PM7_Electrophilicity_ev	7.666699516324063
OPENEYE_Name	[(1~{S})-2-(2-acetylphenothiazin-10-yl)-1-methyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CC(C)[NH+](C)C
Canonical_SMILES	C[C@H]([NH+](C)C)CN1c2cc(ccc2Sc2c1cccc2)C(=O)C
InChI	1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/p+1/fC19H23N2OS/h20H/q+1
InChI_3D	1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:15,14,16,17,1,2,4,5,3,6,7,18,19,13,8,9,10,11,12,21,20,22,23/E:(3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;s13;;;;;s15s18;s9s10s18;s16s17s19;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;6.0824,1.5022,0;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;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;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;
Duplicates	DB01615_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01615_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01615_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01615_s0_p7.sdf