CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38543 (12376)

Formula C₂H₄S₅

MW 188.35

InChIKey VUWWZQBBXCOVBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.326

PSA 126.5

MR 47.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.7638

PM7_Total_Energy_ev -1183.68764

PM7_Electronic_Energy_ev -4773.73824

PM7_Dipole_Debye 1.13785

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.855

PM7_COSMO_Area_square_ang 168.27

PM7_COSMO_Volue_cubic_ang 182.71

PM7_Electron_Affinity_ev 1.855

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 4.125590083798882

OPENEYE_Name 1,2,3,4,6-pentathiepane

SMILES C1SCSSSS1

Canonical_SMILES C1SCSSSS1

InChI 1/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2

InChI_3D 1S/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7)/rA:11nCCSSSSSHHHH/rB:;s1s2;s1;s2;s4;s5s6;s1;s1;s2;s2;/rC:;1.1201,-1.4252,0;.9028,-.446,0;-.9067,-.4218,0;.484,-2.2012,0;-1.1415,-1.4011,0;-.5218,-2.194,0;-.3069,.3947,0;.3161,.3874,0;1.5724,-1.2121,0;1.4275,-1.8195,0;

Duplicates ChEBI38543

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38543.sdf

Formula	C₂H₄S₅
MW	188.35
InChIKey	VUWWZQBBXCOVBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.326
PSA	126.5
MR	47.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.7638
PM7_Total_Energy_ev	-1183.68764
PM7_Electronic_Energy_ev	-4773.73824
PM7_Dipole_Debye	1.13785
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.855
PM7_COSMO_Area_square_ang	168.27
PM7_COSMO_Volue_cubic_ang	182.71
PM7_Electron_Affinity_ev	1.855
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	4.125590083798882
OPENEYE_Name	1,2,3,4,6-pentathiepane
SMILES	C1SCSSSS1
Canonical_SMILES	C1SCSSSS1
InChI	1/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2
InChI_3D	1S/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7)/rA:11nCCSSSSSHHHH/rB:;s1s2;s1;s2;s4;s5s6;s1;s1;s2;s2;/rC:;1.1201,-1.4252,0;.9028,-.446,0;-.9067,-.4218,0;.484,-2.2012,0;-1.1415,-1.4011,0;-.5218,-2.194,0;-.3069,.3947,0;.3161,.3874,0;1.5724,-1.2121,0;1.4275,-1.8195,0;
Duplicates	ChEBI38543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38543.sdf