CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186700 (101198)

Formula C₁₁H₁₄O₅

MW 226.23

InChIKey QFWCXMQJOBYESS-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 7

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

logP 1.5407

PSA 87.74

MR 56.5366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.7327

PM7_Total_Energy_ev -3017.40881

PM7_Electronic_Energy_ev -17935.35619

PM7_Dipole_Debye 2.05176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 247.31

PM7_COSMO_Volue_cubic_ang 269.36

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.2375

PM7_Electronigativity_ev 4.2375

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 1.9322507532551383

OPENEYE_Name 3-[5-(carboxymethyl)-3,4-dimethyl-2-furyl]propanoic acid

SMILES c1(c(c(oc1CC(=O)O)CCC(=O)O)C)C

Canonical_SMILES OC(=O)CCc1oc(c(c1C)C)CC(=O)O

InChI 1/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:8,7,10,11,9,2,1,4,3,6,5,13,16,12,15,14/E:(12,13)(14,15)/F:8,7,10,11,9,2,1,4,3,6,5,16,13,15,12,14/rA:30nCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3s5;s4;s6s10;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;4.1678,1.8749,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;-2.4172,2.5471,0;4.91,1.2047,0;.5008,1.5426,0;-2.9517,.8996,0;4.377,2.8527,0;-.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;3.3701,1.0914,0;3.0624,2.0429,0;-3.4273,1.0539,0;4.8528,3.0065,0;

Duplicates ChEBI186700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186700.sdf

Formula	C₁₁H₁₄O₅
MW	226.23
InChIKey	QFWCXMQJOBYESS-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	7
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
logP	1.5407
PSA	87.74
MR	56.5366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.7327
PM7_Total_Energy_ev	-3017.40881
PM7_Electronic_Energy_ev	-17935.35619
PM7_Dipole_Debye	2.05176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	247.31
PM7_COSMO_Volue_cubic_ang	269.36
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.2375
PM7_Electronigativity_ev	4.2375
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	1.9322507532551383
OPENEYE_Name	3-[5-(carboxymethyl)-3,4-dimethyl-2-furyl]propanoic acid
SMILES	c1(c(c(oc1CC(=O)O)CCC(=O)O)C)C
Canonical_SMILES	OC(=O)CCc1oc(c(c1C)C)CC(=O)O
InChI	1/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:8,7,10,11,9,2,1,4,3,6,5,13,16,12,15,14/E:(12,13)(14,15)/F:8,7,10,11,9,2,1,4,3,6,5,16,13,15,12,14/rA:30nCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3s5;s4;s6s10;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;4.1678,1.8749,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;-2.4172,2.5471,0;4.91,1.2047,0;.5008,1.5426,0;-2.9517,.8996,0;4.377,2.8527,0;-.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;3.3701,1.0914,0;3.0624,2.0429,0;-3.4273,1.0539,0;4.8528,3.0065,0;
Duplicates	ChEBI186700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186700.sdf