CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194018 (107358)

Formula C₁₂H₁₄O₆

MW 254.24

InChIKey YOPOMHJFXLUCLF-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 -204.88872

PM7_Total_Energy_ev -3433.52588

PM7_Electronic_Energy_ev -21307.16273

PM7_Dipole_Debye 1.69438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 268.85

PM7_COSMO_Volue_cubic_ang 284.22

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.2615586308450535

OPENEYE_Name 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)propanoic acid

SMILES c1c(c(c2c(c1OC)OCO2)OC)CCC(=O)O

Canonical_SMILES COc1c(CCC(=O)O)cc(c2c1OCO2)OC

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

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

AuxInfo 1/1/N:9,10,11,12,1,8,2,5,7,6,3,4,13,16,17,18,14,15/E:(13,14)/F:9,10,11,12,1,8,2,5,7,6,3,4,16,13,17,18,14,15/rA:32nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s2;s7s11;d7;s3s8;s4s8;s7;s5s9;s6s10;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;-2.596,-2.5094,0;3.2858,-.5036,0;1.734,2.0079,0;1.7332,-3.0042,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;.868,1.5079,0;.8674,-2.5037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-3.0272,-3.76,0;

Duplicates ChEBI194018

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194018.sdf

Formula	C₁₂H₁₄O₆
MW	254.24
InChIKey	YOPOMHJFXLUCLF-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	-204.88872
PM7_Total_Energy_ev	-3433.52588
PM7_Electronic_Energy_ev	-21307.16273
PM7_Dipole_Debye	1.69438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	268.85
PM7_COSMO_Volue_cubic_ang	284.22
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.2615586308450535
OPENEYE_Name	3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)propanoic acid
SMILES	c1c(c(c2c(c1OC)OCO2)OC)CCC(=O)O
Canonical_SMILES	COc1c(CCC(=O)O)cc(c2c1OCO2)OC
InChI	1/C12H14O6/c1-15-8-5-7(3-4-9(13)14)10(16-2)12-11(8)17-6-18-12/h5H,3-4,6H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H14O6/c1-15-8-5-7(3-4-9(13)14)10(16-2)12-11(8)17-6-18-12/h5H,3-4,6H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:9,10,11,12,1,8,2,5,7,6,3,4,13,16,17,18,14,15/E:(13,14)/F:9,10,11,12,1,8,2,5,7,6,3,4,16,13,17,18,14,15/rA:32nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s2;s7s11;d7;s3s8;s4s8;s7;s5s9;s6s10;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;-2.596,-2.5094,0;3.2858,-.5036,0;1.734,2.0079,0;1.7332,-3.0042,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;.868,1.5079,0;.8674,-2.5037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-3.0272,-3.76,0;
Duplicates	ChEBI194018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194018.sdf