CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38681 (12441)

Formula C₈H₁₀OS

MW 154.23

InChIKey VKALYYFVKBXHTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.4225

PSA 45.53

MR 45.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.42419

PM7_Total_Energy_ev -1589.90148

PM7_Electronic_Energy_ev -7931.06148

PM7_Dipole_Debye 2.15073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 186.84

PM7_COSMO_Volue_cubic_ang 191.98

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.279253942739294

OPENEYE_Name 3-methyl-4-methylsulfanyl-phenol

SMILES c1cc(c(cc1O)C)SC

Canonical_SMILES CSc1ccc(cc1C)O

InChI 1/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3

InChI_3D 1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/rA:20nCCCCCCCCOSHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;

Duplicates ChEBI38681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38681.sdf

Formula	C₈H₁₀OS
MW	154.23
InChIKey	VKALYYFVKBXHTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.4225
PSA	45.53
MR	45.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.42419
PM7_Total_Energy_ev	-1589.90148
PM7_Electronic_Energy_ev	-7931.06148
PM7_Dipole_Debye	2.15073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	186.84
PM7_COSMO_Volue_cubic_ang	191.98
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.279253942739294
OPENEYE_Name	3-methyl-4-methylsulfanyl-phenol
SMILES	c1cc(c(cc1O)C)SC
Canonical_SMILES	CSc1ccc(cc1C)O
InChI	1/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
InChI_3D	1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/rA:20nCCCCCCCCOSHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;
Duplicates	ChEBI38681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38681.sdf