CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34372 (10901)

Formula C₁₂H₁₀O₄S

MW 250.27

InChIKey VPWNQTHUCYMVMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.0114

PSA 82.98

MR 62.426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.11813

PM7_Total_Energy_ev -2966.43571

PM7_Electronic_Energy_ev -17412.81165

PM7_Dipole_Debye 4.68953

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 250.97

PM7_COSMO_Volue_cubic_ang 272.07

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.8790284360189573

OPENEYE_Name 4-(4-hydroxyphenyl)sulfonylphenol

SMILES c1cc(ccc1O)S(=O)(=O)c2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O

InChI 1/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

InChI_3D 1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:17.6/rA:27nCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s11s12d13d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,7.0208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.433,-1.25,0;-.433,7.2708,0;

Duplicates ChEBI34372

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34372.sdf

Formula	C₁₂H₁₀O₄S
MW	250.27
InChIKey	VPWNQTHUCYMVMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.0114
PSA	82.98
MR	62.426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.11813
PM7_Total_Energy_ev	-2966.43571
PM7_Electronic_Energy_ev	-17412.81165
PM7_Dipole_Debye	4.68953
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	250.97
PM7_COSMO_Volue_cubic_ang	272.07
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.8790284360189573
OPENEYE_Name	4-(4-hydroxyphenyl)sulfonylphenol
SMILES	c1cc(ccc1O)S(=O)(=O)c2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O
InChI	1/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
InChI_3D	1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:17.6/rA:27nCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s11s12d13d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,7.0208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.433,-1.25,0;-.433,7.2708,0;
Duplicates	ChEBI34372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34372.sdf