CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183222_p7_t0 (98083)

Formula C₆H₁₂NO₄S₃

MW 258.35

InChIKey ASMOKNJFABYERB-CJYAZDMXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.6632

PSA 148.44

MR 61.7818

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.98405

PM7_Total_Energy_ev -2798.00054

PM7_Electronic_Energy_ev -15172.4036

PM7_Dipole_Debye 14.19995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.924

PM7_LUMO_Energy_ev 1.859

PM7_COSMO_Area_square_ang 262.09

PM7_COSMO_Volue_cubic_ang 280.34

PM7_Electron_Affinity_ev -1.859

PM7_Ionization_Energy_ev 5.924

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -2.0325

PM7_Electronigativity_ev 2.0325

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 0.5307794231016317

OPENEYE_Name [(~{Z})-(5-methylsulfanyl-1-sulfanyl-pentylidene)amino] sulfate

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

Canonical_SMILES CSCCCC/C(=N/OS(=O)(=O)O)/S

InChI 1/C6H13NO4S3/c1-13-5-3-2-4-6(12)7-11-14(8,9)10/h2-5H2,1H3,(H,7,12)(H,8,9,10)/p-1/fC6H12NO4S3/h12H/q-1

InChI_3D 1S/C6H13NO4S3/c1-13-5-3-2-4-6(12)7-11-14(8,9)10/h2-5H2,1H3,(H,7,12)(H,8,9,10)

AuxInfo 1/1/N:2,4,5,3,6,1,7,8,9,10,11,12,13,14/E:(8,9,10)/F:m/E:m/CRV:14.6/rA:26nCCCCCCNO-OOOSSSHHHHHHHHHHHH/rB:;s1;s3;s4;s5;w1;;;;s7;s1;s2s6;s8d9d10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s12;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;3.5,.866,0;2.5,-.134,0;2.5,1.866,0;1.5,.866,0;-.5,.866,0;-2.5,-4.3301,0;2.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI183222_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183222_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183222_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183222_p7_t0.sdf

Formula	C₆H₁₂NO₄S₃
MW	258.35
InChIKey	ASMOKNJFABYERB-CJYAZDMXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.6632
PSA	148.44
MR	61.7818
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.98405
PM7_Total_Energy_ev	-2798.00054
PM7_Electronic_Energy_ev	-15172.4036
PM7_Dipole_Debye	14.19995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.924
PM7_LUMO_Energy_ev	1.859
PM7_COSMO_Area_square_ang	262.09
PM7_COSMO_Volue_cubic_ang	280.34
PM7_Electron_Affinity_ev	-1.859
PM7_Ionization_Energy_ev	5.924
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-2.0325
PM7_Electronigativity_ev	2.0325
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	0.5307794231016317
OPENEYE_Name	[(~{Z})-(5-methylsulfanyl-1-sulfanyl-pentylidene)amino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CCCCSC)S
Canonical_SMILES	CSCCCC/C(=N/OS(=O)(=O)O)/S
InChI	1/C6H13NO4S3/c1-13-5-3-2-4-6(12)7-11-14(8,9)10/h2-5H2,1H3,(H,7,12)(H,8,9,10)/p-1/fC6H12NO4S3/h12H/q-1
InChI_3D	1S/C6H13NO4S3/c1-13-5-3-2-4-6(12)7-11-14(8,9)10/h2-5H2,1H3,(H,7,12)(H,8,9,10)
AuxInfo	1/1/N:2,4,5,3,6,1,7,8,9,10,11,12,13,14/E:(8,9,10)/F:m/E:m/CRV:14.6/rA:26nCCCCCCNO-OOOSSSHHHHHHHHHHHH/rB:;s1;s3;s4;s5;w1;;;;s7;s1;s2s6;s8d9d10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s12;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;3.5,.866,0;2.5,-.134,0;2.5,1.866,0;1.5,.866,0;-.5,.866,0;-2.5,-4.3301,0;2.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI183222_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183222_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183222_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183222_p7_t0.sdf