CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177763 (94023)

Formula C₆H₁₀S₄

MW 210.39

InChIKey RMKCQUWJDRTEHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 10

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 4.57

logP 4.0362

PSA 101.2

MR 60.372

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.77088

PM7_Total_Energy_ev -1578.56254

PM7_Electronic_Energy_ev -7982.02738

PM7_Dipole_Debye 2.42076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 219.96

PM7_COSMO_Volue_cubic_ang 249.2

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 3.8006762959340508

OPENEYE_Name 3-(allyltetrasulfanyl)prop-1-ene

SMILES C=CCSSSSCC=C

Canonical_SMILES C=CCSSSSCC=C

InChI 1/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2

InChI_3D 1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCSSSSHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6;s7;s8s9;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;3.5,6.0622,0;1,0,0;2.5,6.0622,0;1.5,.866,0;2,5.1962,0;2,1.7321,0;1.5,4.3301,0;1.5,2.5981,0;2,3.4641,0;-.25,-.433,0;-.25,.433,0;3.75,6.4952,0;3.75,5.6292,0;1.25,-.433,0;2.25,6.4952,0;1.067,1.116,0;1.933,.616,0;2.433,4.9462,0;1.567,5.4462,0;

Duplicates ChEBI177763

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177763.sdf

Formula	C₆H₁₀S₄
MW	210.39
InChIKey	RMKCQUWJDRTEHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	10
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	4.57
logP	4.0362
PSA	101.2
MR	60.372
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.77088
PM7_Total_Energy_ev	-1578.56254
PM7_Electronic_Energy_ev	-7982.02738
PM7_Dipole_Debye	2.42076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	219.96
PM7_COSMO_Volue_cubic_ang	249.2
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	3.8006762959340508
OPENEYE_Name	3-(allyltetrasulfanyl)prop-1-ene
SMILES	C=CCSSSSCC=C
Canonical_SMILES	C=CCSSSSCC=C
InChI	1/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI_3D	1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCSSSSHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6;s7;s8s9;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;3.5,6.0622,0;1,0,0;2.5,6.0622,0;1.5,.866,0;2,5.1962,0;2,1.7321,0;1.5,4.3301,0;1.5,2.5981,0;2,3.4641,0;-.25,-.433,0;-.25,.433,0;3.75,6.4952,0;3.75,5.6292,0;1.25,-.433,0;2.25,6.4952,0;1.067,1.116,0;1.933,.616,0;2.433,4.9462,0;1.567,5.4462,0;
Duplicates	ChEBI177763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177763.sdf