CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193838 (107163)

Formula C₁₁H₁₂O₆

MW 240.21

InChIKey ILVNPKSBUMTCQD-XWKXFZRBNA-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 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.1467

PSA 85.22

MR 57.3718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.2955

PM7_Total_Energy_ev -3283.94412

PM7_Electronic_Energy_ev -19381.04886

PM7_Dipole_Debye 3.12387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 248.48

PM7_COSMO_Volue_cubic_ang 261.96

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.4127383442916917

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

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

Canonical_SMILES COc1c(CCC(=O)O)cc2c(c1O)OCO2

InChI 1/C11H12O6/c1-15-10-6(2-3-8(12)13)4-7-11(9(10)14)17-5-16-7/h4,14H,2-3,5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H12O6/c1-15-10-6(2-3-8(12)13)4-7-11(9(10)14)17-5-16-7/h4,14H,2-3,5H2,1H3,(H,12,13)

AuxInfo 1/1/N:9,10,11,1,8,2,3,7,6,5,4,12,16,15,17,13,14/E:(12,13)/F:9,10,11,1,8,2,3,7,6,5,4,16,12,15,17,13,14/rA:29nCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s2;s7s10;d7;s3s8;s4s8;s6;s7;s5s9;s1;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;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;-.8675,.4975,0;-1.735,.995,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;-3.467,.9899,0;-.8653,-1.507,0;.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;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;1.3003,-2.7539,0;-3.9007,1.2387,0;

Duplicates ChEBI193838

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193838.sdf

Formula	C₁₁H₁₂O₆
MW	240.21
InChIKey	ILVNPKSBUMTCQD-XWKXFZRBNA-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	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.1467
PSA	85.22
MR	57.3718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.2955
PM7_Total_Energy_ev	-3283.94412
PM7_Electronic_Energy_ev	-19381.04886
PM7_Dipole_Debye	3.12387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	248.48
PM7_COSMO_Volue_cubic_ang	261.96
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.4127383442916917
OPENEYE_Name	3-(7-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)propanoic acid
SMILES	c1c(c(c(c2c1OCO2)O)OC)CCC(=O)O
Canonical_SMILES	COc1c(CCC(=O)O)cc2c(c1O)OCO2
InChI	1/C11H12O6/c1-15-10-6(2-3-8(12)13)4-7-11(9(10)14)17-5-16-7/h4,14H,2-3,5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H12O6/c1-15-10-6(2-3-8(12)13)4-7-11(9(10)14)17-5-16-7/h4,14H,2-3,5H2,1H3,(H,12,13)
AuxInfo	1/1/N:9,10,11,1,8,2,3,7,6,5,4,12,16,15,17,13,14/E:(12,13)/F:9,10,11,1,8,2,3,7,6,5,4,16,12,15,17,13,14/rA:29nCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s2;s7s10;d7;s3s8;s4s8;s6;s7;s5s9;s1;s8;s8;s9;s9;s9;s10;s10;s11;s11;s15;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;-.8675,.4975,0;-1.735,.995,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;-3.467,.9899,0;-.8653,-1.507,0;.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;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;1.3003,-2.7539,0;-3.9007,1.2387,0;
Duplicates	ChEBI193838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193838.sdf