CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38688_s0 (12444)

Formula C₇H₈O₂S

MW 156.2

InChIKey ZCQSJUGIZGMDDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 1.9953

PSA 56.51

MR 40.8725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.14252

PM7_Total_Energy_ev -1734.53012

PM7_Electronic_Energy_ev -8031.79197

PM7_Dipole_Debye 3.27012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 178.16

PM7_COSMO_Volue_cubic_ang 179.42

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.386355108877722

OPENEYE_Name 4-[(~{S})-methylsulfinyl]phenol

SMILES c1cc(ccc1O)S(=O)C

Canonical_SMILES Oc1ccc(cc1)[S@@](=O)C

InChI 1/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3

InChI_3D 1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3/t10-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,6,9,8,10/E:(2,3)(4,5)/rA:18cCCCCCCCOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7d8;s1;s2;s3;s4;s7;s7;s7;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.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 ChEBI38688_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38688_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38688_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38688_s0.sdf

Formula	C₇H₈O₂S
MW	156.2
InChIKey	ZCQSJUGIZGMDDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	1.9953
PSA	56.51
MR	40.8725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.14252
PM7_Total_Energy_ev	-1734.53012
PM7_Electronic_Energy_ev	-8031.79197
PM7_Dipole_Debye	3.27012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	178.16
PM7_COSMO_Volue_cubic_ang	179.42
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.386355108877722
OPENEYE_Name	4-[(~{S})-methylsulfinyl]phenol
SMILES	c1cc(ccc1O)S(=O)C
Canonical_SMILES	Oc1ccc(cc1)[S@@](=O)C
InChI	1/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI_3D	1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3/t10-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,6,9,8,10/E:(2,3)(4,5)/rA:18cCCCCCCCOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7d8;s1;s2;s3;s4;s7;s7;s7;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.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	ChEBI38688_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38688_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38688_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38688_s0.sdf