CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184384_s0 (99111)

Formula C₁₀H₁₈NO₃S₂

MW 264.38

InChIKey BJNSOLMWDQJPCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.8863

PSA 91.29

MR 71.7675

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.5014

PM7_Total_Energy_ev -2894.16097

PM7_Electronic_Energy_ev -18743.28284

PM7_Dipole_Debye 14.24294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.052

PM7_LUMO_Energy_ev 1.621

PM7_COSMO_Area_square_ang 275.41

PM7_COSMO_Volue_cubic_ang 318.63

PM7_Electron_Affinity_ev -1.621

PM7_Ionization_Energy_ev 1.052

PM7_Energy_Gap_ev 2.673

PM7_Global_Hardness_ev 1.3365

PM7_Global_Softness_ev 0.7482229704451927

PM7_Chemical_Potential_ev 0.2845

PM7_Electronigativity_ev -0.2845

PM7_Back_Donation_Energy_ev -0.334125

PM7_Electrophilicity_ev 0.030280677141788254

OPENEYE_Name 2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-1-oxido-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/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3/q-1

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:5,6,7,8,9,1,10,2,3,4,11,12,13,14,15,16/E:(1,2)(3,4)(13,14)/CRV:12-1,16.6/rA:34cCCCCCCCCCCNO-OOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s3;s4;s4;;s2;s3s4;s11;;;s10;s9d13d14s15;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/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;.4993,2.5426,0;2.3923,-3.6233,0;4.0118,-2.4497,0;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;

Duplicates ChEBI184384_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184384_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184384_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184384_s0.sdf

Formula	C₁₀H₁₈NO₃S₂
MW	264.38
InChIKey	BJNSOLMWDQJPCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.8863
PSA	91.29
MR	71.7675
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.5014
PM7_Total_Energy_ev	-2894.16097
PM7_Electronic_Energy_ev	-18743.28284
PM7_Dipole_Debye	14.24294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.052
PM7_LUMO_Energy_ev	1.621
PM7_COSMO_Area_square_ang	275.41
PM7_COSMO_Volue_cubic_ang	318.63
PM7_Electron_Affinity_ev	-1.621
PM7_Ionization_Energy_ev	1.052
PM7_Energy_Gap_ev	2.673
PM7_Global_Hardness_ev	1.3365
PM7_Global_Softness_ev	0.7482229704451927
PM7_Chemical_Potential_ev	0.2845
PM7_Electronigativity_ev	-0.2845
PM7_Back_Donation_Energy_ev	-0.334125
PM7_Electrophilicity_ev	0.030280677141788254
OPENEYE_Name	2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-1-oxido-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/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3/q-1
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:5,6,7,8,9,1,10,2,3,4,11,12,13,14,15,16/E:(1,2)(3,4)(13,14)/CRV:12-1,16.6/rA:34cCCCCCCCCCCNO-OOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s3;s4;s4;;s2;s3s4;s11;;;s10;s9d13d14s15;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/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;.4993,2.5426,0;2.3923,-3.6233,0;4.0118,-2.4497,0;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;
Duplicates	ChEBI184384_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184384_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184384_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184384_s0.sdf