CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04967_p7 (5298)

Formula C₂₀H₂₅N₂OS

MW 341.49

InChIKey FBQPGGIHOFZRGH-NTSSSJJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.1327

PSA 61.78

MR 108.061

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.00924

PM7_Total_Energy_ev -3632.26057

PM7_Electronic_Energy_ev -29299.52391

PM7_Dipole_Debye 21.46074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.262

PM7_LUMO_Energy_ev -3.889

PM7_COSMO_Area_square_ang 375.45

PM7_COSMO_Volue_cubic_ang 424.51

PM7_Electron_Affinity_ev 3.889

PM7_Ionization_Energy_ev 10.262

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -7.0755

PM7_Electronigativity_ev 7.0755

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 7.855437039071081

OPENEYE_Name diethyl-[2-[(4-methyl-9-oxo-thioxanthen-1-yl)amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(=O)c3c(ccc(c3s2)C)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC

InChI 1/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1/fC20H25N2OS/h22H/q+1

InChI_3D 1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1

AuxInfo 1/1/N:15,16,14,17,18,1,2,3,6,4,5,19,20,9,7,10,11,8,13,12,21,22,23,24/E:(1,2)(4,5)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s7s8;s9;;;s15;s16;;s19;s10s19;s17s18s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;5.2154,.0028,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;7.9382,1.2836,0;8.6656,4.0169,0;7.4367,2.1487,0;7.8004,3.5154,0;5.2049,2.0109,0;6.0701,2.5124,0;4.3398,1.5094,0;6.9352,3.0139,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;5.6486,.2525,0;.8677,-2.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;7.5057,1.0328,0;8.3708,1.5343,0;8.189,.851,0;8.4148,4.4495,0;8.9163,3.5843,0;9.0981,4.2676,0;7.8693,2.3995,0;7.0042,1.898,0;8.0512,3.0828,0;7.5497,3.948,0;4.9542,2.4435,0;5.4557,1.5783,0;5.8193,2.945,0;6.3208,2.0798,0;3.9063,1.7586,0;6.6845,3.4465,0;

Duplicates DB04967_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04967_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04967_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04967_p7.sdf

Formula	C₂₀H₂₅N₂OS
MW	341.49
InChIKey	FBQPGGIHOFZRGH-NTSSSJJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.1327
PSA	61.78
MR	108.061
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.00924
PM7_Total_Energy_ev	-3632.26057
PM7_Electronic_Energy_ev	-29299.52391
PM7_Dipole_Debye	21.46074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.262
PM7_LUMO_Energy_ev	-3.889
PM7_COSMO_Area_square_ang	375.45
PM7_COSMO_Volue_cubic_ang	424.51
PM7_Electron_Affinity_ev	3.889
PM7_Ionization_Energy_ev	10.262
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-7.0755
PM7_Electronigativity_ev	7.0755
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	7.855437039071081
OPENEYE_Name	diethyl-[2-[(4-methyl-9-oxo-thioxanthen-1-yl)amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(=O)c3c(ccc(c3s2)C)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC
InChI	1/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1/fC20H25N2OS/h22H/q+1
InChI_3D	1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1
AuxInfo	1/1/N:15,16,14,17,18,1,2,3,6,4,5,19,20,9,7,10,11,8,13,12,21,22,23,24/E:(1,2)(4,5)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s7s8;s9;;;s15;s16;;s19;s10s19;s17s18s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;5.2154,.0028,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;7.9382,1.2836,0;8.6656,4.0169,0;7.4367,2.1487,0;7.8004,3.5154,0;5.2049,2.0109,0;6.0701,2.5124,0;4.3398,1.5094,0;6.9352,3.0139,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;5.6486,.2525,0;.8677,-2.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;7.5057,1.0328,0;8.3708,1.5343,0;8.189,.851,0;8.4148,4.4495,0;8.9163,3.5843,0;9.0981,4.2676,0;7.8693,2.3995,0;7.0042,1.898,0;8.0512,3.0828,0;7.5497,3.948,0;4.9542,2.4435,0;5.4557,1.5783,0;5.8193,2.945,0;6.3208,2.0798,0;3.9063,1.7586,0;6.6845,3.4465,0;
Duplicates	DB04967_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04967_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04967_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04967_p7.sdf