CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193225 (106592)

Formula C₁₃H₁₈O₅

MW 254.28

InChIKey ZRPKUEWUJNRCRJ-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.3209

PSA 87.74

MR 66.1506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.70519

PM7_Total_Energy_ev -3317.38597

PM7_Electronic_Energy_ev -22558.71742

PM7_Dipole_Debye 2.14172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev 0.578

PM7_COSMO_Area_square_ang 264.74

PM7_COSMO_Volue_cubic_ang 311.49

PM7_Electron_Affinity_ev -0.578

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -4.099

PM7_Electronigativity_ev 4.099

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 1.7962156296771434

OPENEYE_Name 4-[5-(2-carboxyethyl)-3,4-dimethyl-2-furyl]butanoic acid

SMILES c1(c(c(oc1CCC(=O)O)CCCC(=O)O)C)C

Canonical_SMILES OC(=O)CCCc1oc(c(c1C)C)CCC(=O)O

InChI 1/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:8,7,13,10,12,9,11,2,1,4,3,6,5,15,18,14,17,16/E:(14,15)(16,17)/F:8,7,13,10,12,9,11,2,1,4,3,6,5,18,15,17,14,16/rA:36nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3;s4;s5s9;s6;s10s12;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;5.1193,2.1825,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;4.1678,1.8749,0;3.2163,1.5672,0;-3.3684,2.8557,0;5.8615,1.5124,0;.5008,1.5426,0;-3.9029,1.2082,0;5.3285,3.1604,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.0546,2.0446,0;-2.3632,1.0935,0;4.3216,1.3991,0;4.0139,2.3506,0;3.0624,2.0429,0;3.3701,1.0914,0;-4.3785,1.3626,0;5.8043,3.3142,0;

Duplicates ChEBI193225

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193225.sdf

Formula	C₁₃H₁₈O₅
MW	254.28
InChIKey	ZRPKUEWUJNRCRJ-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.3209
PSA	87.74
MR	66.1506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.70519
PM7_Total_Energy_ev	-3317.38597
PM7_Electronic_Energy_ev	-22558.71742
PM7_Dipole_Debye	2.14172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	0.578
PM7_COSMO_Area_square_ang	264.74
PM7_COSMO_Volue_cubic_ang	311.49
PM7_Electron_Affinity_ev	-0.578
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-4.099
PM7_Electronigativity_ev	4.099
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	1.7962156296771434
OPENEYE_Name	4-[5-(2-carboxyethyl)-3,4-dimethyl-2-furyl]butanoic acid
SMILES	c1(c(c(oc1CCC(=O)O)CCCC(=O)O)C)C
Canonical_SMILES	OC(=O)CCCc1oc(c(c1C)C)CCC(=O)O
InChI	1/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:8,7,13,10,12,9,11,2,1,4,3,6,5,15,18,14,17,16/E:(14,15)(16,17)/F:8,7,13,10,12,9,11,2,1,4,3,6,5,18,15,17,14,16/rA:36nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3;s4;s5s9;s6;s10s12;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;5.1193,2.1825,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;4.1678,1.8749,0;3.2163,1.5672,0;-3.3684,2.8557,0;5.8615,1.5124,0;.5008,1.5426,0;-3.9029,1.2082,0;5.3285,3.1604,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.0546,2.0446,0;-2.3632,1.0935,0;4.3216,1.3991,0;4.0139,2.3506,0;3.0624,2.0429,0;3.3701,1.0914,0;-4.3785,1.3626,0;5.8043,3.3142,0;
Duplicates	ChEBI193225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193225.sdf