CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38957 (12567)

Formula C₁₂H₁₀O₂S

MW 218.27

InChIKey VWGKEVWFBOUAND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.249

PSA 65.76

MR 61.053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.58784

PM7_Total_Energy_ev -2376.04733

PM7_Electronic_Energy_ev -13301.11823

PM7_Dipole_Debye 0.35327

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 237.89

PM7_COSMO_Volue_cubic_ang 254.41

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.3844525049603176

OPENEYE_Name 4-(4-hydroxyphenyl)sulfanylphenol

SMILES c1cc(ccc1O)Sc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)Sc1ccc(cc1)O

InChI 1/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H

InChI_3D 1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCCCOOSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;0,-1,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,-1.25,0;-3.9061,5.5156,0;

Duplicates ChEBI38957

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38957.sdf

Formula	C₁₂H₁₀O₂S
MW	218.27
InChIKey	VWGKEVWFBOUAND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.249
PSA	65.76
MR	61.053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.58784
PM7_Total_Energy_ev	-2376.04733
PM7_Electronic_Energy_ev	-13301.11823
PM7_Dipole_Debye	0.35327
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	237.89
PM7_COSMO_Volue_cubic_ang	254.41
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.3844525049603176
OPENEYE_Name	4-(4-hydroxyphenyl)sulfanylphenol
SMILES	c1cc(ccc1O)Sc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)Sc1ccc(cc1)O
InChI	1/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChI_3D	1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCCCOOSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;0,-1,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,-1.25,0;-3.9061,5.5156,0;
Duplicates	ChEBI38957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38957.sdf