CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38509 (12364)

Formula C₉H₁₂OS

MW 168.25

InChIKey JGFZITGNFAVSKU-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 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 2.25

logP 2.7309

PSA 45.53

MR 50.118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.18745

PM7_Total_Energy_ev -1740.00537

PM7_Electronic_Energy_ev -9408.70925

PM7_Dipole_Debye 1.8858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 200.86

PM7_COSMO_Volue_cubic_ang 213.1

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.194534735576923

OPENEYE_Name 3,5-dimethyl-4-methylsulfanyl-phenol

SMILES c1c(c(c(cc1O)C)SC)C

Canonical_SMILES CSc1c(C)cc(cc1C)O

InChI 1/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3

InChI_3D 1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2)(4,5)(6,7)/rA:23nCCCCCCCCCOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s5;s6s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;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 ChEBI38509

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38509.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38509.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38509.sdf

Formula	C₉H₁₂OS
MW	168.25
InChIKey	JGFZITGNFAVSKU-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	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	2.25
logP	2.7309
PSA	45.53
MR	50.118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.18745
PM7_Total_Energy_ev	-1740.00537
PM7_Electronic_Energy_ev	-9408.70925
PM7_Dipole_Debye	1.8858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	200.86
PM7_COSMO_Volue_cubic_ang	213.1
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.194534735576923
OPENEYE_Name	3,5-dimethyl-4-methylsulfanyl-phenol
SMILES	c1c(c(c(cc1O)C)SC)C
Canonical_SMILES	CSc1c(C)cc(cc1C)O
InChI	1/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3
InChI_3D	1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2)(4,5)(6,7)/rA:23nCCCCCCCCCOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s5;s6s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;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	ChEBI38509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38509.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38509.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38509.sdf