CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194015 (107355)

Formula C₁₂H₁₄O₆

MW 254.24

InChIKey KHVSSAHWBPUYGY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.4497

PSA 74.22

MR 61.8408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.52161

PM7_Total_Energy_ev -3433.41536

PM7_Electronic_Energy_ev -21455.29762

PM7_Dipole_Debye 2.56395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 265.76

PM7_COSMO_Volue_cubic_ang 287.71

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.4548047548730065

OPENEYE_Name 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propanoic acid

SMILES c1c(c(c(c2c1OCO2)OC)OC)CCC(=O)O

Canonical_SMILES COc1c(CCC(=O)O)cc2c(c1OC)OCO2

InChI 1/C12H14O6/c1-15-10-7(3-4-9(13)14)5-8-11(12(10)16-2)18-6-17-8/h5H,3-4,6H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H14O6/c1-15-10-7(3-4-9(13)14)5-8-11(12(10)16-2)18-6-17-8/h5H,3-4,6H2,1-2H3,(H,13,14)

AuxInfo 1/1/N:9,10,11,12,1,8,2,3,7,5,4,6,13,16,17,18,14,15/E:(13,14)/F:9,10,11,12,1,8,2,3,7,5,4,6,16,13,17,18,14,15/rA:32nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;s2;s7s11;d7;s3s8;s4s8;s7;s5s9;s6s10;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-.8675,.4975,0;-1.735,.995,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;-3.467,.9899,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;-3.9007,1.2387,0;

Duplicates ChEBI194015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194015.sdf

Formula	C₁₂H₁₄O₆
MW	254.24
InChIKey	KHVSSAHWBPUYGY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.4497
PSA	74.22
MR	61.8408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.52161
PM7_Total_Energy_ev	-3433.41536
PM7_Electronic_Energy_ev	-21455.29762
PM7_Dipole_Debye	2.56395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	265.76
PM7_COSMO_Volue_cubic_ang	287.71
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.4548047548730065
OPENEYE_Name	3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propanoic acid
SMILES	c1c(c(c(c2c1OCO2)OC)OC)CCC(=O)O
Canonical_SMILES	COc1c(CCC(=O)O)cc2c(c1OC)OCO2
InChI	1/C12H14O6/c1-15-10-7(3-4-9(13)14)5-8-11(12(10)16-2)18-6-17-8/h5H,3-4,6H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H14O6/c1-15-10-7(3-4-9(13)14)5-8-11(12(10)16-2)18-6-17-8/h5H,3-4,6H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:9,10,11,12,1,8,2,3,7,5,4,6,13,16,17,18,14,15/E:(13,14)/F:9,10,11,12,1,8,2,3,7,5,4,6,16,13,17,18,14,15/rA:32nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;s2;s7s11;d7;s3s8;s4s8;s7;s5s9;s6s10;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-.8675,.4975,0;-1.735,.995,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;-3.467,.9899,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;-3.9007,1.2387,0;
Duplicates	ChEBI194015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194015.sdf