CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179157 (95202)

Formula C₈H₁₂OS₂

MW 188.3

InChIKey YCXWJNAAXGVFED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.571

PSA 63.74

MR 53.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.6163

PM7_Total_Energy_ev -1793.03352

PM7_Electronic_Energy_ev -9347.6855

PM7_Dipole_Debye 2.38355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 220.23

PM7_COSMO_Volue_cubic_ang 231.82

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.0138836376315457

OPENEYE_Name 2-[(propyldisulfanyl)methyl]furan

SMILES c1cc(oc1)CSSCCC

Canonical_SMILES CCCSSCc1ccco1

InChI 1/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3

InChI_3D 1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3

AuxInfo 1/0/N:5,7,1,2,3,8,6,4,9,11,10/rA:23nCCCCCCCCOSSHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s7;s3s4;s6;s8s10;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1989,4.5555,0;2.2648,1.2595,0;1.9411,3.8854,0;2.6834,3.2152,0;.5008,1.5426,0;3.2163,1.5672,0;3.4256,2.545,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.8639,4.1844,0;1.534,4.9266,0;.8278,4.8906,0;2.1109,1.7352,0;2.4186,.7837,0;1.6061,3.5143,0;2.2762,4.2565,0;2.3483,2.8441,0;3.0184,3.5863,0;

Duplicates ChEBI179157

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179157.sdf

Formula	C₈H₁₂OS₂
MW	188.3
InChIKey	YCXWJNAAXGVFED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.571
PSA	63.74
MR	53.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.6163
PM7_Total_Energy_ev	-1793.03352
PM7_Electronic_Energy_ev	-9347.6855
PM7_Dipole_Debye	2.38355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	220.23
PM7_COSMO_Volue_cubic_ang	231.82
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.0138836376315457
OPENEYE_Name	2-[(propyldisulfanyl)methyl]furan
SMILES	c1cc(oc1)CSSCCC
Canonical_SMILES	CCCSSCc1ccco1
InChI	1/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3
InChI_3D	1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3
AuxInfo	1/0/N:5,7,1,2,3,8,6,4,9,11,10/rA:23nCCCCCCCCOSSHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s7;s3s4;s6;s8s10;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1989,4.5555,0;2.2648,1.2595,0;1.9411,3.8854,0;2.6834,3.2152,0;.5008,1.5426,0;3.2163,1.5672,0;3.4256,2.545,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.8639,4.1844,0;1.534,4.9266,0;.8278,4.8906,0;2.1109,1.7352,0;2.4186,.7837,0;1.6061,3.5143,0;2.2762,4.2565,0;2.3483,2.8441,0;3.0184,3.5863,0;
Duplicates	ChEBI179157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179157.sdf