CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14061_p7 (11787)

Formula C₂₀H₂₅N₂O₂S

MW 357.49

InChIKey MFZWMTSUNYWVBU-LRZXLFDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 2.3166

PSA 82.01

MR 109.223

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.10738

PM7_Total_Energy_ev -3927.2247

PM7_Electronic_Energy_ev -31585.02674

PM7_Dipole_Debye 21.53536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 384.98

PM7_COSMO_Volue_cubic_ang 435.84

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -7.1305

PM7_Electronigativity_ev 7.1305

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 7.866939540461086

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

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

Canonical_SMILES OCc1ccc(c2c1sc1ccccc1c2=O)NCC[NH+](CC)CC

InChI 1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3/p+1/fC20H25N2O2S/h22H/q+1

InChI_3D 1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,17,18,1,2,3,6,4,5,19,20,16,9,7,10,11,8,13,12,21,22,24,23,25/E:(1,2)(3,4)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s7s8;;;s9;s14;s15;;s19;s10s19;s17s18s20;d13;s16;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;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;7.9382,1.2836,0;8.6656,4.0169,0;4.3412,-2.5068,0;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;4.3401,-3.5068,0;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;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;4.8412,-2.5073,0;3.8412,-2.5063,0;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;4.7729,-3.7572,0;6.6845,3.4465,0;

Duplicates DB14061_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p7.sdf

Formula	C₂₀H₂₅N₂O₂S
MW	357.49
InChIKey	MFZWMTSUNYWVBU-LRZXLFDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	2.3166
PSA	82.01
MR	109.223
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.10738
PM7_Total_Energy_ev	-3927.2247
PM7_Electronic_Energy_ev	-31585.02674
PM7_Dipole_Debye	21.53536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	384.98
PM7_COSMO_Volue_cubic_ang	435.84
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-7.1305
PM7_Electronigativity_ev	7.1305
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	7.866939540461086
OPENEYE_Name	diethyl-[2-[[4-(hydroxymethyl)-9-oxo-thioxanthen-1-yl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(=O)c3c(ccc(c3s2)CO)NCC[NH+](CC)CC
Canonical_SMILES	OCc1ccc(c2c1sc1ccccc1c2=O)NCC[NH+](CC)CC
InChI	1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3/p+1/fC20H25N2O2S/h22H/q+1
InChI_3D	1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,17,18,1,2,3,6,4,5,19,20,16,9,7,10,11,8,13,12,21,22,24,23,25/E:(1,2)(3,4)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s7s8;;;s9;s14;s15;;s19;s10s19;s17s18s20;d13;s16;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;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;7.9382,1.2836,0;8.6656,4.0169,0;4.3412,-2.5068,0;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;4.3401,-3.5068,0;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;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;4.8412,-2.5073,0;3.8412,-2.5063,0;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;4.7729,-3.7572,0;6.6845,3.4465,0;
Duplicates	DB14061_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p7.sdf