CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184394 (99122)

Formula CH₂S₆

MW 206.39

InChIKey JMYWPEQXUQGQNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 9

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 4.4

logP 3.9317

PSA 151.8

MR 50.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.11179

PM7_Total_Energy_ev -1210.99926

PM7_Electronic_Energy_ev -4609.40611

PM7_Dipole_Debye 1.9854

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -2.083

PM7_COSMO_Area_square_ang 172.62

PM7_COSMO_Volue_cubic_ang 188.95

PM7_Electron_Affinity_ev 2.083

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -5.5975

PM7_Electronigativity_ev 5.5975

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 4.457533966424812

OPENEYE_Name hexathiepane

SMILES C1SSSSSS1

Canonical_SMILES S1CSSSSS1

InChI 1/CH2S6/c1-2-4-6-7-5-3-1/h1H2

InChI_3D 1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/rA:9nCSSSSSSHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;/rC:;-.9067,-.4218,0;.9028,-.446,0;-1.1415,-1.4011,0;1.1201,-1.4252,0;-.5218,-2.194,0;.484,-2.2012,0;-.3069,.3947,0;.3161,.3874,0;

Duplicates ChEBI184394

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184394.sdf

Formula	CH₂S₆
MW	206.39
InChIKey	JMYWPEQXUQGQNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	9
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	4.4
logP	3.9317
PSA	151.8
MR	50.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.11179
PM7_Total_Energy_ev	-1210.99926
PM7_Electronic_Energy_ev	-4609.40611
PM7_Dipole_Debye	1.9854
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-2.083
PM7_COSMO_Area_square_ang	172.62
PM7_COSMO_Volue_cubic_ang	188.95
PM7_Electron_Affinity_ev	2.083
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-5.5975
PM7_Electronigativity_ev	5.5975
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	4.457533966424812
OPENEYE_Name	hexathiepane
SMILES	C1SSSSSS1
Canonical_SMILES	S1CSSSSS1
InChI	1/CH2S6/c1-2-4-6-7-5-3-1/h1H2
InChI_3D	1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/rA:9nCSSSSSSHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;/rC:;-.9067,-.4218,0;.9028,-.446,0;-1.1415,-1.4011,0;1.1201,-1.4252,0;-.5218,-2.194,0;.484,-2.2012,0;-.3069,.3947,0;.3161,.3874,0;
Duplicates	ChEBI184394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184394.sdf