CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185108 (99772)

Formula C₃H₆S₅

MW 202.38

InChIKey QFHGOPGLIADNQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

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 3.86

logP 3.3685

PSA 126.5

MR 52.376

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.4088

PM7_Total_Energy_ev -1333.4182

PM7_Electronic_Energy_ev -5968.1677

PM7_Dipole_Debye 1.40447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 182.83

PM7_COSMO_Volue_cubic_ang 204.33

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.3606682889683483

OPENEYE_Name 1,2,4,5,7-pentathiocane

SMILES C1SCSSCSS1

Canonical_SMILES C1SSCSSCS1

InChI 1/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2

InChI_3D 1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6)(7,8)/rA:14nCCCSSSSSHHHHHH/rB:;;s1s2;s1;s2;s3s5;s3s6;s1;s1;s2;s2;s3;s3;/rC:;1.7208,.7106,0;1.7107,-1.7156,0;.7158,.7106,0;-.005,-1.005,0;2.4316,0,0;.7057,-1.7156,0;2.4213,-.9999,0;-.4835,-.1272,0;-.2482,.434,0;1.5914,1.1936,0;2.1538,.9606,0;2.1443,-1.9646,0;1.5819,-2.1987,0;

Duplicates ChEBI185108

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185108.sdf

Formula	C₃H₆S₅
MW	202.38
InChIKey	QFHGOPGLIADNQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
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	3.86
logP	3.3685
PSA	126.5
MR	52.376
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.4088
PM7_Total_Energy_ev	-1333.4182
PM7_Electronic_Energy_ev	-5968.1677
PM7_Dipole_Debye	1.40447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	182.83
PM7_COSMO_Volue_cubic_ang	204.33
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.3606682889683483
OPENEYE_Name	1,2,4,5,7-pentathiocane
SMILES	C1SCSSCSS1
Canonical_SMILES	C1SSCSSCS1
InChI	1/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2
InChI_3D	1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6)(7,8)/rA:14nCCCSSSSSHHHHHH/rB:;;s1s2;s1;s2;s3s5;s3s6;s1;s1;s2;s2;s3;s3;/rC:;1.7208,.7106,0;1.7107,-1.7156,0;.7158,.7106,0;-.005,-1.005,0;2.4316,0,0;.7057,-1.7156,0;2.4213,-.9999,0;-.4835,-.1272,0;-.2482,.434,0;1.5914,1.1936,0;2.1538,.9606,0;2.1443,-1.9646,0;1.5819,-2.1987,0;
Duplicates	ChEBI185108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185108.sdf