CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194711 (107886)

Formula C₉H₁₂O₂S

MW 184.25

InChIKey UASQOZQFGVJMFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4257

PSA 43.76

MR 51.147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.1828

PM7_Total_Energy_ev -2033.88472

PM7_Electronic_Energy_ev -11255.6488

PM7_Dipole_Debye 2.47582

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 211.97

PM7_COSMO_Volue_cubic_ang 225.82

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.3350664556962024

OPENEYE_Name 1,3-dimethoxy-2-methylsulfanyl-benzene

SMILES c1cc(c(c(c1)OC)SC)OC

Canonical_SMILES CSc1c(OC)cccc1OC

InChI 1/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3

InChI_3D 1S/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12/E:(1,2)(5,6)(7,8)(10,11)/rA:24nCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4s7;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI194711

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194711.sdf

Formula	C₉H₁₂O₂S
MW	184.25
InChIKey	UASQOZQFGVJMFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4257
PSA	43.76
MR	51.147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.1828
PM7_Total_Energy_ev	-2033.88472
PM7_Electronic_Energy_ev	-11255.6488
PM7_Dipole_Debye	2.47582
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	211.97
PM7_COSMO_Volue_cubic_ang	225.82
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.3350664556962024
OPENEYE_Name	1,3-dimethoxy-2-methylsulfanyl-benzene
SMILES	c1cc(c(c(c1)OC)SC)OC
Canonical_SMILES	CSc1c(OC)cccc1OC
InChI	1/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
InChI_3D	1S/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12/E:(1,2)(5,6)(7,8)(10,11)/rA:24nCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4s7;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI194711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194711.sdf