CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193291_s0 (106654)

Formula C₁₄H₁₈O₆

MW 282.29

InChIKey HLUUILBUIDJCCD-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.4534

PSA 99.52

MR 71.7278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.19981

PM7_Total_Energy_ev -3733.88814

PM7_Electronic_Energy_ev -25445.50395

PM7_Dipole_Debye 3.40408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 296.66

PM7_COSMO_Volue_cubic_ang 334.84

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 2.4709537495777503

OPENEYE_Name 2-[3-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-4,6-dihydroxy-2-methoxy-phenyl]acetic acid

SMILES c1c(c(c(c(c1O)CC2C(O2)(C)C)OC)CC(=O)O)O

Canonical_SMILES COc1c(C[C@H]2OC2(C)C)c(O)cc(c1CC(=O)O)O

InChI 1/C14H18O6/c1-14(2)11(20-14)4-7-9(15)6-10(16)8(5-12(17)18)13(7)19-3/h6,11,15-16H,4-5H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H18O6/c1-14(2)11(20-14)4-7-9(15)6-10(16)8(5-12(17)18)13(7)19-3/h6,11,15-16H,4-5H2,1-3H3,(H,17,18)/t11-/m1/s1

AuxInfo 1/1/N:10,11,12,14,13,1,3,2,5,4,8,7,6,9,18,17,15,19,20,16/E:(1,2)(17,18)/F:10,11,12,14,13,1,3,2,5,4,8,7,6,9,18,17,19,15,20,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;s9;s9;;s2s7;s3s8;d7;s8s9;s4;s5;s7;s6s12;s1;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:-2.9922,2.0144,0;-3.5892,.3852,0;-1.8799,.6827,0;-3.7615,1.3755,0;-2.0522,1.673,0;-2.6475,.0338,0;-5.7049,-1.3715,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-3.2435,-1.5925,0;-4.9356,-.7327,0;-.9399,.3413,0;-5.5364,-2.3572,0;.5,.8682,0;-4.7,1.721,0;-1.2857,2.3152,0;-6.6428,-1.0246,0;-2.476,-.9514,0;-3.0779,2.507,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-3.564,-1.2088,0;-2.923,-1.9762,0;-3.6272,-1.913,0;-5.255,-.348,0;-4.6162,-1.1174,0;-1.1106,-.1286,0;-.7693,.8113,0;-4.785,2.2137,0;-.816,2.1438,0;-7.0275,-1.3441,0;

Duplicates ChEBI193291_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193291_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193291_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193291_s0.sdf

Formula	C₁₄H₁₈O₆
MW	282.29
InChIKey	HLUUILBUIDJCCD-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.4534
PSA	99.52
MR	71.7278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.19981
PM7_Total_Energy_ev	-3733.88814
PM7_Electronic_Energy_ev	-25445.50395
PM7_Dipole_Debye	3.40408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	296.66
PM7_COSMO_Volue_cubic_ang	334.84
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	2.4709537495777503
OPENEYE_Name	2-[3-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-4,6-dihydroxy-2-methoxy-phenyl]acetic acid
SMILES	c1c(c(c(c(c1O)CC2C(O2)(C)C)OC)CC(=O)O)O
Canonical_SMILES	COc1c(C[C@H]2OC2(C)C)c(O)cc(c1CC(=O)O)O
InChI	1/C14H18O6/c1-14(2)11(20-14)4-7-9(15)6-10(16)8(5-12(17)18)13(7)19-3/h6,11,15-16H,4-5H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H18O6/c1-14(2)11(20-14)4-7-9(15)6-10(16)8(5-12(17)18)13(7)19-3/h6,11,15-16H,4-5H2,1-3H3,(H,17,18)/t11-/m1/s1
AuxInfo	1/1/N:10,11,12,14,13,1,3,2,5,4,8,7,6,9,18,17,15,19,20,16/E:(1,2)(17,18)/F:10,11,12,14,13,1,3,2,5,4,8,7,6,9,18,17,19,15,20,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;s9;s9;;s2s7;s3s8;d7;s8s9;s4;s5;s7;s6s12;s1;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:-2.9922,2.0144,0;-3.5892,.3852,0;-1.8799,.6827,0;-3.7615,1.3755,0;-2.0522,1.673,0;-2.6475,.0338,0;-5.7049,-1.3715,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-3.2435,-1.5925,0;-4.9356,-.7327,0;-.9399,.3413,0;-5.5364,-2.3572,0;.5,.8682,0;-4.7,1.721,0;-1.2857,2.3152,0;-6.6428,-1.0246,0;-2.476,-.9514,0;-3.0779,2.507,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-3.564,-1.2088,0;-2.923,-1.9762,0;-3.6272,-1.913,0;-5.255,-.348,0;-4.6162,-1.1174,0;-1.1106,-.1286,0;-.7693,.8113,0;-4.785,2.2137,0;-.816,2.1438,0;-7.0275,-1.3441,0;
Duplicates	ChEBI193291_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193291_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193291_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193291_s0.sdf