CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184594 (99293)

Formula C₄H₈S₄

MW 184.35

InChIKey BHIKXWJMZCALEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 8

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 3.85

logP 3.48

PSA 101.2

MR 51.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.75604

PM7_Total_Energy_ev -1306.43526

PM7_Electronic_Energy_ev -5684.87457

PM7_Dipole_Debye 0.62637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 199.67

PM7_COSMO_Volue_cubic_ang 210.21

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 3.7308013751221556

OPENEYE_Name 3-(methyltetrasulfanyl)prop-1-ene

SMILES C=CCSSSSC

Canonical_SMILES C=CCSSSSC

InChI 1/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3

InChI_3D 1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3

AuxInfo 1/0/N:1,3,2,4,5,6,7,8/rA:16nCCCCSSSSHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6s7;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;5,1.7321,0;1.5,.866,0;4.5,2.5981,0;2,1.7321,0;3.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5.433,1.9821,0;4.567,1.4821,0;5.25,1.299,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI184594

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184594.sdf

Formula	C₄H₈S₄
MW	184.35
InChIKey	BHIKXWJMZCALEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	8
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	3.85
logP	3.48
PSA	101.2
MR	51.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.75604
PM7_Total_Energy_ev	-1306.43526
PM7_Electronic_Energy_ev	-5684.87457
PM7_Dipole_Debye	0.62637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	199.67
PM7_COSMO_Volue_cubic_ang	210.21
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	3.7308013751221556
OPENEYE_Name	3-(methyltetrasulfanyl)prop-1-ene
SMILES	C=CCSSSSC
Canonical_SMILES	C=CCSSSSC
InChI	1/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3
InChI_3D	1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3
AuxInfo	1/0/N:1,3,2,4,5,6,7,8/rA:16nCCCCSSSSHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6s7;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;5,1.7321,0;1.5,.866,0;4.5,2.5981,0;2,1.7321,0;3.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5.433,1.9821,0;4.567,1.4821,0;5.25,1.299,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI184594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184594.sdf