CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38487 (12353)

Formula C₉H₁₂OS

MW 168.25

InChIKey QZBBPVLBIUUYRH-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 4

Unbranched_Chain 4

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 2.12

logP 2.6453

PSA 45.53

MR 50.636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.16802

PM7_Total_Energy_ev -1739.55923

PM7_Electronic_Energy_ev -9098.44284

PM7_Dipole_Debye 1.35345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 208.61

PM7_COSMO_Volue_cubic_ang 210.43

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.143670466982853

OPENEYE_Name 2-(ethylsulfanylmethyl)phenol

SMILES c1ccc(c(c1)CSCC)O

Canonical_SMILES CCSCc1ccccc1O

InChI 1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3

InChI_3D 1S/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3

AuxInfo 1/0/N:7,9,1,2,3,4,8,5,6,10,11/rA:23nCCCCCCCCCOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s6;s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;0,3.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-.433,3.2604,0;

Duplicates ChEBI38487

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38487.sdf

Formula	C₉H₁₂OS
MW	168.25
InChIKey	QZBBPVLBIUUYRH-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	4
Unbranched_Chain	4
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	2.12
logP	2.6453
PSA	45.53
MR	50.636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.16802
PM7_Total_Energy_ev	-1739.55923
PM7_Electronic_Energy_ev	-9098.44284
PM7_Dipole_Debye	1.35345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	208.61
PM7_COSMO_Volue_cubic_ang	210.43
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.143670466982853
OPENEYE_Name	2-(ethylsulfanylmethyl)phenol
SMILES	c1ccc(c(c1)CSCC)O
Canonical_SMILES	CCSCc1ccccc1O
InChI	1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
InChI_3D	1S/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
AuxInfo	1/0/N:7,9,1,2,3,4,8,5,6,10,11/rA:23nCCCCCCCCCOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s6;s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;0,3.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-.433,3.2604,0;
Duplicates	ChEBI38487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38487.sdf