CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183093_s0_t0 (97960)

Formula C₆H₁₁NO₅S₃

MW 273.34

InChIKey FMJUTBOFNVTKSJ-DAMKGUSINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 2.5444

PSA 159.42

MR 62.4683

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.91771

PM7_Total_Energy_ev -3078.49306

PM7_Electronic_Energy_ev -17521.13382

PM7_Dipole_Debye 10.89571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.928

PM7_LUMO_Energy_ev 6.51

PM7_COSMO_Area_square_ang 253.17

PM7_COSMO_Volue_cubic_ang 289.53

PM7_Electron_Affinity_ev -6.51

PM7_Ionization_Energy_ev 0.928

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev 2.791

PM7_Electronigativity_ev -2.791

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 1.0472816617370262

OPENEYE_Name (1~{Z})-5-[(~{R})-methylsulfinyl]-~{N}-sulfonatooxy-pentanimidothioate

SMILES C(=NOS(=O)(=O)[O-])(CCCCS(=O)C)[S-]

Canonical_SMILES C[S@@](=O)CCCC/C(=N/OS(=O)(=O)O)/S

InChI 1/C6H13NO5S3/c1-14(8)5-3-2-4-6(13)7-12-15(9,10)11/h2-5H2,1H3,(H,7,13)(H,9,10,11)/p-2/fC6H11NO5S3/q-2

InChI_3D 1S/C6H13NO5S3/c1-14(8)5-3-2-4-6(13)7-12-15(9,10)11/h2-5H2,1H3,(H,7,13)(H,9,10,11)/t14-/m1/s1

AuxInfo 1/1/N:2,4,5,3,6,1,7,9,8,10,11,12,13,14,15/E:(9,10,11)/F:m/E:m/CRV:15.6/rA:26cCCCCCCNO-OOOOS-SSHHHHHHHHHHH/rB:;s1;s3;s4;s5;w1;;;;;s7;s1;s2s6d9;s8d10d11s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-1,3.4641,0;-2,-5.1962,0;.366,3.0981,0;-1.366,2.0981,0;0,1.7321,0;1,0,0;-2.5,-4.3301,0;-.5,2.5981,0;-3.5,-4.8301,0;-3.5,-3.8301,0;-4,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI183093_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183093_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183093_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183093_s0_t0.sdf

Formula	C₆H₁₁NO₅S₃
MW	273.34
InChIKey	FMJUTBOFNVTKSJ-DAMKGUSINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	2.5444
PSA	159.42
MR	62.4683
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.91771
PM7_Total_Energy_ev	-3078.49306
PM7_Electronic_Energy_ev	-17521.13382
PM7_Dipole_Debye	10.89571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.928
PM7_LUMO_Energy_ev	6.51
PM7_COSMO_Area_square_ang	253.17
PM7_COSMO_Volue_cubic_ang	289.53
PM7_Electron_Affinity_ev	-6.51
PM7_Ionization_Energy_ev	0.928
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	2.791
PM7_Electronigativity_ev	-2.791
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	1.0472816617370262
OPENEYE_Name	(1~{Z})-5-[(~{R})-methylsulfinyl]-~{N}-sulfonatooxy-pentanimidothioate
SMILES	C(=NOS(=O)(=O)[O-])(CCCCS(=O)C)[S-]
Canonical_SMILES	C[S@@](=O)CCCC/C(=N/OS(=O)(=O)O)/S
InChI	1/C6H13NO5S3/c1-14(8)5-3-2-4-6(13)7-12-15(9,10)11/h2-5H2,1H3,(H,7,13)(H,9,10,11)/p-2/fC6H11NO5S3/q-2
InChI_3D	1S/C6H13NO5S3/c1-14(8)5-3-2-4-6(13)7-12-15(9,10)11/h2-5H2,1H3,(H,7,13)(H,9,10,11)/t14-/m1/s1
AuxInfo	1/1/N:2,4,5,3,6,1,7,9,8,10,11,12,13,14,15/E:(9,10,11)/F:m/E:m/CRV:15.6/rA:26cCCCCCCNO-OOOOS-SSHHHHHHHHHHH/rB:;s1;s3;s4;s5;w1;;;;;s7;s1;s2s6d9;s8d10d11s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-1,3.4641,0;-2,-5.1962,0;.366,3.0981,0;-1.366,2.0981,0;0,1.7321,0;1,0,0;-2.5,-4.3301,0;-.5,2.5981,0;-3.5,-4.8301,0;-3.5,-3.8301,0;-4,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI183093_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183093_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183093_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183093_s0_t0.sdf