CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185436 (100065)

Formula C₁₁H₁₄O₅

MW 226.23

InChIKey LVVGOPQBDMGEIB-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

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 -0.55

logP 1.6224

PSA 87.74

MR 56.3776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.42428

PM7_Total_Energy_ev -3017.33164

PM7_Electronic_Energy_ev -18807.25104

PM7_Dipole_Debye 3.60524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev 0.366

PM7_COSMO_Area_square_ang 232.32

PM7_COSMO_Volue_cubic_ang 266.6

PM7_Electron_Affinity_ev -0.366

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 1.990796264674493

OPENEYE_Name 3-[5-(2-carboxyethyl)-4-methyl-2-furyl]propanoic acid

SMILES c1c(c(oc1CCC(=O)O)CCC(=O)O)C

Canonical_SMILES OC(=O)CCc1cc(c(o1)CCC(=O)O)C

InChI 1/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:7,8,9,10,11,1,2,3,4,5,6,12,15,13,16,14/E:(12,13)(14,15)/F:7,8,9,10,11,1,2,3,4,5,6,15,12,16,13,14/rA:30nCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s2;s3;s4;s5s8;s6s9;d5;d6;s3s4;s5;s6;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;4.1678,1.8749,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;3.2163,1.5672,0;-3.3684,2.8557,0;4.91,1.2047,0;.5008,1.5426,0;-3.9029,1.2082,0;4.377,2.8527,0;-.2944,-.4041,0;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;3.3701,1.0914,0;3.0624,2.0429,0;-4.3785,1.3626,0;4.8528,3.0065,0;

Duplicates ChEBI185436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185436.sdf

Formula	C₁₁H₁₄O₅
MW	226.23
InChIKey	LVVGOPQBDMGEIB-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
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	-0.55
logP	1.6224
PSA	87.74
MR	56.3776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.42428
PM7_Total_Energy_ev	-3017.33164
PM7_Electronic_Energy_ev	-18807.25104
PM7_Dipole_Debye	3.60524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	0.366
PM7_COSMO_Area_square_ang	232.32
PM7_COSMO_Volue_cubic_ang	266.6
PM7_Electron_Affinity_ev	-0.366
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	1.990796264674493
OPENEYE_Name	3-[5-(2-carboxyethyl)-4-methyl-2-furyl]propanoic acid
SMILES	c1c(c(oc1CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	OC(=O)CCc1cc(c(o1)CCC(=O)O)C
InChI	1/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:7,8,9,10,11,1,2,3,4,5,6,12,15,13,16,14/E:(12,13)(14,15)/F:7,8,9,10,11,1,2,3,4,5,6,15,12,16,13,14/rA:30nCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s2;s3;s4;s5s8;s6s9;d5;d6;s3s4;s5;s6;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;4.1678,1.8749,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;3.2163,1.5672,0;-3.3684,2.8557,0;4.91,1.2047,0;.5008,1.5426,0;-3.9029,1.2082,0;4.377,2.8527,0;-.2944,-.4041,0;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;3.3701,1.0914,0;3.0624,2.0429,0;-4.3785,1.3626,0;4.8528,3.0065,0;
Duplicates	ChEBI185436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185436.sdf