CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193849_s0 (107174)

Formula C₁₁H₁₂O₇S

MW 288.27

InChIKey GTEYNGCUIXWUQP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 1.9865

PSA 110.81

MR 63.7128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.19077

PM7_Total_Energy_ev -3754.94892

PM7_Electronic_Energy_ev -22832.00726

PM7_Dipole_Debye 2.90122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 286.19

PM7_COSMO_Volue_cubic_ang 307.03

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.9672192066805847

OPENEYE_Name [4-[(2~{S},3~{R})-3-acetyloxiran-2-yl]-2-methoxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1C2C(O2)C(=O)C)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(ccc1OS(=O)(=O)O)[C@@H]1O[C@H]1C(=O)C

InChI 1/C11H12O7S/c1-6(12)10-11(17-10)7-3-4-8(9(5-7)16-2)18-19(13,14)15/h3-5,10-11H,1-2H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C11H12O7S/c1-6(12)10-11(17-10)7-3-4-8(9(5-7)16-2)18-19(13,14)15/h3-5,10-11H,1-2H3,(H,13,14,15)/t10-,11-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,7,4,5,6,9,8,12,13,14,16,17,15,18,19/E:(13,14,15)/F:10,11,1,2,3,7,4,5,6,9,8,12,16,13,14,17,15,18,19/E:(14,15)/CRV:19.6/rA:31cCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s7;;d7;;;s8s9;;s6s11;s5;d13d14s16s18;s1;s2;s3;s8;s9;s10;s10;s10;s11;s11;s11;s16;/rC:-1.1157,1.3258,0;-2.0542,1.6712,0;-1.7104,-.3042,0;-.9399,.3413,0;-2.8247,1.0257,0;-2.6567,.0347,0;1.9399,.3413,0;;1,0,0;2.1143,1.326,0;-3.2503,-1.5925,0;2.7055,-.302,0;-3.6515,2.7857,0;-5.6224,2.4457,0;.5,.8682,0;-4.807,3.6011,0;-3.4232,-.6076,0;-4.467,1.6302,0;-4.637,2.6157,0;-.7325,1.6469,0;-2.14,2.1638,0;-1.6225,-.7964,0;-.0866,-.4924,0;1.0866,-.4924,0;1.622,1.4132,0;2.6066,1.2388,0;2.2015,1.8184,0;-2.7578,-1.506,0;-3.7428,-1.679,0;-3.1638,-2.085,0;-4.4228,3.9211,0;

Duplicates ChEBI193849_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193849_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193849_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193849_s0.sdf

Formula	C₁₁H₁₂O₇S
MW	288.27
InChIKey	GTEYNGCUIXWUQP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	1.9865
PSA	110.81
MR	63.7128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.19077
PM7_Total_Energy_ev	-3754.94892
PM7_Electronic_Energy_ev	-22832.00726
PM7_Dipole_Debye	2.90122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	286.19
PM7_COSMO_Volue_cubic_ang	307.03
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.9672192066805847
OPENEYE_Name	[4-[(2~{S},3~{R})-3-acetyloxiran-2-yl]-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C2C(O2)C(=O)C)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)[C@@H]1O[C@H]1C(=O)C
InChI	1/C11H12O7S/c1-6(12)10-11(17-10)7-3-4-8(9(5-7)16-2)18-19(13,14)15/h3-5,10-11H,1-2H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C11H12O7S/c1-6(12)10-11(17-10)7-3-4-8(9(5-7)16-2)18-19(13,14)15/h3-5,10-11H,1-2H3,(H,13,14,15)/t10-,11-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,7,4,5,6,9,8,12,13,14,16,17,15,18,19/E:(13,14,15)/F:10,11,1,2,3,7,4,5,6,9,8,12,16,13,14,17,15,18,19/E:(14,15)/CRV:19.6/rA:31cCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s7;;d7;;;s8s9;;s6s11;s5;d13d14s16s18;s1;s2;s3;s8;s9;s10;s10;s10;s11;s11;s11;s16;/rC:-1.1157,1.3258,0;-2.0542,1.6712,0;-1.7104,-.3042,0;-.9399,.3413,0;-2.8247,1.0257,0;-2.6567,.0347,0;1.9399,.3413,0;;1,0,0;2.1143,1.326,0;-3.2503,-1.5925,0;2.7055,-.302,0;-3.6515,2.7857,0;-5.6224,2.4457,0;.5,.8682,0;-4.807,3.6011,0;-3.4232,-.6076,0;-4.467,1.6302,0;-4.637,2.6157,0;-.7325,1.6469,0;-2.14,2.1638,0;-1.6225,-.7964,0;-.0866,-.4924,0;1.0866,-.4924,0;1.622,1.4132,0;2.6066,1.2388,0;2.2015,1.8184,0;-2.7578,-1.506,0;-3.7428,-1.679,0;-3.1638,-2.085,0;-4.4228,3.9211,0;
Duplicates	ChEBI193849_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193849_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193849_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193849_s0.sdf