CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193839_s0 (107164)

Formula C₁₁H₁₂O₆

MW 240.21

InChIKey CSOCZFDQFNNVEA-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.9339

PSA 88.52

MR 56.7718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.56519

PM7_Total_Energy_ev -3282.69568

PM7_Electronic_Energy_ev -19028.52789

PM7_Dipole_Debye 3.0861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 258.02

PM7_COSMO_Volue_cubic_ang 267.46

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 2.379898223884085

OPENEYE_Name (2~{S},3~{R})-3-(4-hydroxy-3,5-dimethoxy-phenyl)oxirane-2-carboxylic acid

SMILES c1c(cc(c(c1OC)O)OC)C2C(O2)C(=O)O

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1O[C@@H]1C(=O)O

InChI 1/C11H12O6/c1-15-6-3-5(4-7(16-2)8(6)12)9-10(17-9)11(13)14/h3-4,9-10,12H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H12O6/c1-15-6-3-5(4-7(16-2)8(6)12)9-10(17-9)11(13)14/h3-4,9-10,12H,1-2H3,(H,13,14)/t9-,10+/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,8,9,7,14,12,15,16,17,13/E:(1,2)(3,4)(6,7)(13,14)(15,16)/F:10,11,1,2,3,4,5,6,8,9,7,14,15,12,16,17,13/E:(1,2)(3,4)(6,7)(15,16)/rA:29cCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7s8;;;d7;s8s9;s6;s7;s4s10;s5s11;s1;s2;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;/rC:.5949,-1.6252,0;-1.1139,-1.3245,0;-.1733,-.9849,0;.4207,-2.6152,0;-1.2881,-2.3145,0;-.5217,-2.9649,0;1.9399,.3413,0;;1,0,0;2.1274,-2.9103,0;-2.4048,-3.6384,0;2.7055,-.302,0;.5,.8682,0;-.695,-3.9497,0;2.1143,1.326,0;1.1888,-3.2554,0;-2.2286,-2.6541,0;1.0644,-1.4533,0;-1.4966,-1.0027,0;-.47,.1707,0;1.0866,-.4924,0;1.9548,-2.441,0;2.3,-3.3796,0;2.5967,-2.7377,0;-1.9127,-3.7265,0;-2.897,-3.5503,0;-2.4929,-4.1306,0;-.3118,-4.271,0;2.5843,1.4967,0;

Duplicates ChEBI193839_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193839_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193839_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193839_s0.sdf

Formula	C₁₁H₁₂O₆
MW	240.21
InChIKey	CSOCZFDQFNNVEA-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.9339
PSA	88.52
MR	56.7718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.56519
PM7_Total_Energy_ev	-3282.69568
PM7_Electronic_Energy_ev	-19028.52789
PM7_Dipole_Debye	3.0861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	258.02
PM7_COSMO_Volue_cubic_ang	267.46
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	2.379898223884085
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxy-3,5-dimethoxy-phenyl)oxirane-2-carboxylic acid
SMILES	c1c(cc(c(c1OC)O)OC)C2C(O2)C(=O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1O[C@@H]1C(=O)O
InChI	1/C11H12O6/c1-15-6-3-5(4-7(16-2)8(6)12)9-10(17-9)11(13)14/h3-4,9-10,12H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H12O6/c1-15-6-3-5(4-7(16-2)8(6)12)9-10(17-9)11(13)14/h3-4,9-10,12H,1-2H3,(H,13,14)/t9-,10+/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,8,9,7,14,12,15,16,17,13/E:(1,2)(3,4)(6,7)(13,14)(15,16)/F:10,11,1,2,3,4,5,6,8,9,7,14,15,12,16,17,13/E:(1,2)(3,4)(6,7)(15,16)/rA:29cCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7s8;;;d7;s8s9;s6;s7;s4s10;s5s11;s1;s2;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;/rC:.5949,-1.6252,0;-1.1139,-1.3245,0;-.1733,-.9849,0;.4207,-2.6152,0;-1.2881,-2.3145,0;-.5217,-2.9649,0;1.9399,.3413,0;;1,0,0;2.1274,-2.9103,0;-2.4048,-3.6384,0;2.7055,-.302,0;.5,.8682,0;-.695,-3.9497,0;2.1143,1.326,0;1.1888,-3.2554,0;-2.2286,-2.6541,0;1.0644,-1.4533,0;-1.4966,-1.0027,0;-.47,.1707,0;1.0866,-.4924,0;1.9548,-2.441,0;2.3,-3.3796,0;2.5967,-2.7377,0;-1.9127,-3.7265,0;-2.897,-3.5503,0;-2.4929,-4.1306,0;-.3118,-4.271,0;2.5843,1.4967,0;
Duplicates	ChEBI193839_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193839_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193839_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193839_s0.sdf