CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08456 (8061)

Formula C₁₆H₂₃NO₃S₂

MW 341.48

InChIKey ZXJJZPNUOZSZBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.4137

PSA 91.29

MR 97.0465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.51604

PM7_Total_Energy_ev -3699.9931

PM7_Electronic_Energy_ev -29352.76476

PM7_Dipole_Debye 2.86846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 331.81

PM7_COSMO_Volue_cubic_ang 412.51

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 3.2033377563704164

OPENEYE_Name (1~{S})-1-hydroxy-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-4-phenyl-pyrrole

SMILES c1ccc(cc1)C2=C(C(N(C2(C)C)O)(C)C)CSS(=O)(=O)C

Canonical_SMILES ON1C(C)(C)C(=C(C1(C)C)c1ccccc1)CSS(=O)(=O)C

InChI 1/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3

InChI_3D 1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3

AuxInfo 1/0/N:13,14,11,12,15,1,2,3,4,5,16,6,8,7,10,9,17,20,18,19,21,22/E:(1,2)(3,4)(7,8)(9,10)(19,20)/CRV:22.6/rA:45cCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;s8;s9;s9;s10;s10;;s8;s9s10;;;s17;s16;s15d18d19s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.0305,-1.4144,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2203,.5456,0;-1.1837,2.4661,0;2.1899,2.4664,0;2.2261,.5435,0;3.7888,-3.8462,0;2.0284,-1.417,0;.5008,1.5426,0;2.3923,-3.6233,0;4.0118,-2.4497,0;.4981,3.2926,0;2.6152,-2.2267,0;3.202,-3.0365,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.0172,.0887,0;-1.4234,1.0025,0;-1.6772,.3425,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;4.1937,-3.5528,0;3.384,-4.1396,0;4.0822,-4.2511,0;2.4333,-1.1236,0;1.6236,-1.7104,0;.0647,3.5419,0;

Duplicates DB08456

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08456.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08456.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08456.sdf

Formula	C₁₆H₂₃NO₃S₂
MW	341.48
InChIKey	ZXJJZPNUOZSZBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.4137
PSA	91.29
MR	97.0465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.51604
PM7_Total_Energy_ev	-3699.9931
PM7_Electronic_Energy_ev	-29352.76476
PM7_Dipole_Debye	2.86846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	331.81
PM7_COSMO_Volue_cubic_ang	412.51
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	3.2033377563704164
OPENEYE_Name	(1~{S})-1-hydroxy-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-4-phenyl-pyrrole
SMILES	c1ccc(cc1)C2=C(C(N(C2(C)C)O)(C)C)CSS(=O)(=O)C
Canonical_SMILES	ON1C(C)(C)C(=C(C1(C)C)c1ccccc1)CSS(=O)(=O)C
InChI	1/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
InChI_3D	1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
AuxInfo	1/0/N:13,14,11,12,15,1,2,3,4,5,16,6,8,7,10,9,17,20,18,19,21,22/E:(1,2)(3,4)(7,8)(9,10)(19,20)/CRV:22.6/rA:45cCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;s8;s9;s9;s10;s10;;s8;s9s10;;;s17;s16;s15d18d19s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.0305,-1.4144,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2203,.5456,0;-1.1837,2.4661,0;2.1899,2.4664,0;2.2261,.5435,0;3.7888,-3.8462,0;2.0284,-1.417,0;.5008,1.5426,0;2.3923,-3.6233,0;4.0118,-2.4497,0;.4981,3.2926,0;2.6152,-2.2267,0;3.202,-3.0365,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.0172,.0887,0;-1.4234,1.0025,0;-1.6772,.3425,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;4.1937,-3.5528,0;3.384,-4.1396,0;4.0822,-4.2511,0;2.4333,-1.1236,0;1.6236,-1.7104,0;.0647,3.5419,0;
Duplicates	DB08456
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08456.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08456.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08456.sdf