CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38862 (12520)

Formula C₇H₈OS

MW 140.2

InChIKey QASBCTGZKABPKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

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 1.66

logP 2.1141

PSA 45.53

MR 40.186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.30831

PM7_Total_Energy_ev -1439.78095

PM7_Electronic_Energy_ev -6563.71093

PM7_Dipole_Debye 2.46909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 171.21

PM7_COSMO_Volue_cubic_ang 170.05

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.332552234705092

OPENEYE_Name 4-methylsulfanylphenol

SMILES c1cc(ccc1O)SC

Canonical_SMILES CSc1ccc(cc1)O

InChI 1/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

InChI_3D 1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/E:(2,3)(4,5)/rA:17nCCCCCCCOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;

Duplicates ChEBI38862

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38862.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38862.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38862.sdf

Formula	C₇H₈OS
MW	140.2
InChIKey	QASBCTGZKABPKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
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	1.66
logP	2.1141
PSA	45.53
MR	40.186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.30831
PM7_Total_Energy_ev	-1439.78095
PM7_Electronic_Energy_ev	-6563.71093
PM7_Dipole_Debye	2.46909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	171.21
PM7_COSMO_Volue_cubic_ang	170.05
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.332552234705092
OPENEYE_Name	4-methylsulfanylphenol
SMILES	c1cc(ccc1O)SC
Canonical_SMILES	CSc1ccc(cc1)O
InChI	1/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI_3D	1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/E:(2,3)(4,5)/rA:17nCCCCCCCOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;
Duplicates	ChEBI38862
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38862.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38862.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38862.sdf