CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27441 (7605)

Formula C₁₃H₁₄O₈

MW 298.25

InChIKey LNGMWZFHTXFDNM-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -0.4802

PSA 138.2

MR 67.4734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.03948

PM7_Total_Energy_ev -4147.68402

PM7_Electronic_Energy_ev -26609.41725

PM7_Dipole_Debye 2.83026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.373

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 300.34

PM7_COSMO_Volue_cubic_ang 331.73

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 10.373

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -5.7175

PM7_Electronigativity_ev 5.7175

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 3.5108802760176134

OPENEYE_Name 1-(2-carboxy-2-oxo-ethyl)-4-[(2~{R})-2-hydroxypropanoyl]oxy-cyclohexa-2,5-diene-1-carboxylic acid

SMILES C1=CC(C=CC1OC(=O)C(C)O)(C(=O)O)CC(=O)C(=O)O

Canonical_SMILES C[C@H](C(=O)O[C@@H]1C=C[C@](C=C1)(CC(=O)C(=O)O)C(=O)O)O

InChI 1/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/f/h16,19H

InChI_3D 1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,12,13,9,5,6,8,7,10,20,14,15,18,17,16,19,21/E:(2,3)(4,5)(16,17)(19,20)/F:11,1,2,3,4,12,13,9,5,6,8,7,10,20,14,18,15,17,19,16,21/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1s2;s3s4s7;;s5s10;s8s11;d5;d6;d7;d8;s6;s7;s13;s8s9;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s13;s18;s19;s20;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;4.4423,.5223,0;4.7824,-.418,0;2.34,2.6473,0;-1.627,-.594,0;;1.735,1.0052,0;-3.597,-.2486,0;3.4578,.6979,0;-2.612,-.4213,0;5.0866,1.2871,0;4.1382,-1.1828,0;3.3255,2.8171,0;-1.2841,-1.5333,0;5.7669,-.5936,0;1.7002,3.4159,0;-2.7847,-1.4063,0;-.985,.1727,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.1701,-.4702,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1622,0;3.37,.2057,0;3.5456,1.1902,0;-2.5256,.0712,0;5.937,-1.0638,0;1.8731,3.885,0;-2.4014,-1.7273,0;

Duplicates ChEBI27441

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27441.sdf

Formula	C₁₃H₁₄O₈
MW	298.25
InChIKey	LNGMWZFHTXFDNM-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-0.4802
PSA	138.2
MR	67.4734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.03948
PM7_Total_Energy_ev	-4147.68402
PM7_Electronic_Energy_ev	-26609.41725
PM7_Dipole_Debye	2.83026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.373
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	300.34
PM7_COSMO_Volue_cubic_ang	331.73
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	10.373
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-5.7175
PM7_Electronigativity_ev	5.7175
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	3.5108802760176134
OPENEYE_Name	1-(2-carboxy-2-oxo-ethyl)-4-[(2~{R})-2-hydroxypropanoyl]oxy-cyclohexa-2,5-diene-1-carboxylic acid
SMILES	C1=CC(C=CC1OC(=O)C(C)O)(C(=O)O)CC(=O)C(=O)O
Canonical_SMILES	C[C@H](C(=O)O[C@@H]1C=C[C@](C=C1)(CC(=O)C(=O)O)C(=O)O)O
InChI	1/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/f/h16,19H
InChI_3D	1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,12,13,9,5,6,8,7,10,20,14,15,18,17,16,19,21/E:(2,3)(4,5)(16,17)(19,20)/F:11,1,2,3,4,12,13,9,5,6,8,7,10,20,14,18,15,17,19,16,21/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1s2;s3s4s7;;s5s10;s8s11;d5;d6;d7;d8;s6;s7;s13;s8s9;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s13;s18;s19;s20;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;4.4423,.5223,0;4.7824,-.418,0;2.34,2.6473,0;-1.627,-.594,0;;1.735,1.0052,0;-3.597,-.2486,0;3.4578,.6979,0;-2.612,-.4213,0;5.0866,1.2871,0;4.1382,-1.1828,0;3.3255,2.8171,0;-1.2841,-1.5333,0;5.7669,-.5936,0;1.7002,3.4159,0;-2.7847,-1.4063,0;-.985,.1727,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.1701,-.4702,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1622,0;3.37,.2057,0;3.5456,1.1902,0;-2.5256,.0712,0;5.937,-1.0638,0;1.8731,3.885,0;-2.4014,-1.7273,0;
Duplicates	ChEBI27441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27441.sdf