CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38541 (12373)

Formula C₂H₄S₅

MW 188.35

InChIKey RBTUCNGNEMKWGJ-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 3.3

logP 3.326

PSA 126.5

MR 47.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.88994

PM7_Total_Energy_ev -1184.07253

PM7_Electronic_Energy_ev -4760.32691

PM7_Dipole_Debye 3.14533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 168.57

PM7_COSMO_Volue_cubic_ang 182.4

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -5.427

PM7_Electronigativity_ev 5.427

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 4.135401432181971

OPENEYE_Name pentathiepane

SMILES C1CSSSSS1

Canonical_SMILES C1CSSSSS1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCSSSSSHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;/rC:;.9028,-.446,0;-.9067,-.4218,0;1.1201,-1.4252,0;-1.1415,-1.4011,0;.484,-2.2012,0;-.5218,-2.194,0;-.3069,.3947,0;.3161,.3874,0;1.0183,.0405,0;1.4028,-.4497,0;

Duplicates ChEBI38541

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38541.sdf

Formula	C₂H₄S₅
MW	188.35
InChIKey	RBTUCNGNEMKWGJ-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	3.3
logP	3.326
PSA	126.5
MR	47.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.88994
PM7_Total_Energy_ev	-1184.07253
PM7_Electronic_Energy_ev	-4760.32691
PM7_Dipole_Debye	3.14533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	168.57
PM7_COSMO_Volue_cubic_ang	182.4
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-5.427
PM7_Electronigativity_ev	5.427
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	4.135401432181971
OPENEYE_Name	pentathiepane
SMILES	C1CSSSSS1
Canonical_SMILES	C1CSSSSS1
InChI	1/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2
InChI_3D	1S/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCSSSSSHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;/rC:;.9028,-.446,0;-.9067,-.4218,0;1.1201,-1.4252,0;-1.1415,-1.4011,0;.484,-2.2012,0;-.5218,-2.194,0;-.3069,.3947,0;.3161,.3874,0;1.0183,.0405,0;1.4028,-.4497,0;
Duplicates	ChEBI38541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38541.sdf