CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08217 (7784)

Formula C₁₀H₁₉NO₃S₂

MW 265.39

InChIKey MXZPGYFBZHBAQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

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 1.31

logP 2.8863

PSA 91.29

MR 71.7675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.06526

PM7_Total_Energy_ev -2909.19515

PM7_Electronic_Energy_ev -19181.46354

PM7_Dipole_Debye 2.73629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 274.56

PM7_COSMO_Volue_cubic_ang 318.4

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 3.316000531050856

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

SMILES C1=C(C(N(C1(C)C)O)(C)C)CSS(=O)(=O)C

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

InChI 1/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3

InChI_3D 1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3

AuxInfo 1/0/N:5,6,7,8,9,1,10,2,3,4,11,14,12,13,15,16/E:(1,2)(3,4)(13,14)/CRV:16.6/rA:35cCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s3;s4;s4;;s2;s3s4;;;s11;s10;s9d12d13s15;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;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;-.2944,-.4041,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;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 DB08217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08217.sdf

Formula	C₁₀H₁₉NO₃S₂
MW	265.39
InChIKey	MXZPGYFBZHBAQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
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	1.31
logP	2.8863
PSA	91.29
MR	71.7675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.06526
PM7_Total_Energy_ev	-2909.19515
PM7_Electronic_Energy_ev	-19181.46354
PM7_Dipole_Debye	2.73629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	274.56
PM7_COSMO_Volue_cubic_ang	318.4
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	3.316000531050856
OPENEYE_Name	(1~{R})-1-hydroxy-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)pyrrole
SMILES	C1=C(C(N(C1(C)C)O)(C)C)CSS(=O)(=O)C
Canonical_SMILES	ON1C(C)(C)C=C(C1(C)C)CSS(=O)(=O)C
InChI	1/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
InChI_3D	1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
AuxInfo	1/0/N:5,6,7,8,9,1,10,2,3,4,11,14,12,13,15,16/E:(1,2)(3,4)(13,14)/CRV:16.6/rA:35cCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s3;s4;s4;;s2;s3s4;;;s11;s10;s9d12d13s15;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;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;-.2944,-.4041,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;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	DB08217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08217.sdf