CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37316 (12043)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey RHBGITBPARBDPH-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.0693

PSA 55.76

MR 58.3148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.16113

PM7_Total_Energy_ev -2788.52347

PM7_Electronic_Energy_ev -14911.30575

PM7_Dipole_Debye 2.82057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 247.7

PM7_COSMO_Volue_cubic_ang 249.03

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.3417900360453143

OPENEYE_Name (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

SMILES c1cc2c(cc1C=CC=CC(=O)O)OCO2

Canonical_SMILES OC(=O)/C=C/C=C/c1ccc2c(c1)OCO2

InChI 1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+

AuxInfo 1/1/N:8,9,7,10,1,2,3,12,4,5,6,11,13,16,14,15/E:(13,14)/F:8,9,7,10,1,2,3,12,4,5,6,11,16,13,14,15/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;d11;s5s12;s6s12;s11;s1;s2;s3;s7;s8;s9;s10;s12;s12;s16;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;-1.7278,-4.0082,0;-2.5932,-4.5094,0;3.2858,-.5036,0;-3.4599,-4.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5918,-5.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;-2.1626,-2.7588,0;-1.2945,-4.2576,0;3.6573,-.169,0;3.6574,-.8382,0;-3.0244,-5.76,0;

Duplicates ChEBI37316

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37316.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	RHBGITBPARBDPH-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.0693
PSA	55.76
MR	58.3148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.16113
PM7_Total_Energy_ev	-2788.52347
PM7_Electronic_Energy_ev	-14911.30575
PM7_Dipole_Debye	2.82057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	247.7
PM7_COSMO_Volue_cubic_ang	249.03
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.3417900360453143
OPENEYE_Name	(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILES	c1cc2c(cc1C=CC=CC(=O)O)OCO2
Canonical_SMILES	OC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChI	1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
AuxInfo	1/1/N:8,9,7,10,1,2,3,12,4,5,6,11,13,16,14,15/E:(13,14)/F:8,9,7,10,1,2,3,12,4,5,6,11,16,13,14,15/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;d11;s5s12;s6s12;s11;s1;s2;s3;s7;s8;s9;s10;s12;s12;s16;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;-1.7278,-4.0082,0;-2.5932,-4.5094,0;3.2858,-.5036,0;-3.4599,-4.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5918,-5.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;-2.1626,-2.7588,0;-1.2945,-4.2576,0;3.6573,-.169,0;3.6574,-.8382,0;-3.0244,-5.76,0;
Duplicates	ChEBI37316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37316.sdf