CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193420 (106761)

Formula C₁₃H₁₈O₅

MW 254.28

InChIKey VVSJZDOVZWFSID-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 10

Unbranched_Chain 4

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 0.44

logP 2.4026

PSA 87.74

MR 65.9916

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.54271

PM7_Total_Energy_ev -3317.24395

PM7_Electronic_Energy_ev -21439.04451

PM7_Dipole_Debye 0.49361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 283.74

PM7_COSMO_Volue_cubic_ang 322.68

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -4.1675

PM7_Electronigativity_ev 4.1675

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 1.8525926666666668

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

SMILES c1c(c(oc1CCCCC(=O)O)CCC(=O)O)C

Canonical_SMILES OC(=O)CCCCc1oc(c(c1)C)CCC(=O)O

InChI 1/C13H18O5/c1-9-8-10(4-2-3-5-12(14)15)18-11(9)6-7-13(16)17/h8H,2-7H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H18O5/c1-9-8-10(4-2-3-5-12(14)15)18-11(9)6-7-13(16)17/h8H,2-7H2,1H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:7,12,13,8,11,9,10,1,2,3,4,6,5,15,18,14,17,16/E:(14,15)(16,17)/F:7,12,13,8,11,9,10,1,2,3,4,6,5,18,15,17,14,16/rA:36nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s2;s3;s4;s5s9;s6;s8;s11s12;d5;d6;s3s4;s5;s6;s1;s7;s7;s7;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;4.1678,1.8749,0;-5.0624,2.4949,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;-4.1112,2.1863,0;-2.2089,1.5691,0;-3.1601,1.8777,0;4.91,1.2047,0;-5.2707,3.473,0;.5008,1.5426,0;4.377,2.8527,0;-5.8053,1.8255,0;-.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;3.3701,1.0914,0;3.0624,2.0429,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.8528,3.0065,0;-6.2809,1.9798,0;

Duplicates ChEBI193420

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193420.sdf

Formula	C₁₃H₁₈O₅
MW	254.28
InChIKey	VVSJZDOVZWFSID-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	10
Unbranched_Chain	4
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	0.44
logP	2.4026
PSA	87.74
MR	65.9916
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.54271
PM7_Total_Energy_ev	-3317.24395
PM7_Electronic_Energy_ev	-21439.04451
PM7_Dipole_Debye	0.49361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	283.74
PM7_COSMO_Volue_cubic_ang	322.68
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-4.1675
PM7_Electronigativity_ev	4.1675
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	1.8525926666666668
OPENEYE_Name	5-[5-(2-carboxyethyl)-4-methyl-2-furyl]pentanoic acid
SMILES	c1c(c(oc1CCCCC(=O)O)CCC(=O)O)C
Canonical_SMILES	OC(=O)CCCCc1oc(c(c1)C)CCC(=O)O
InChI	1/C13H18O5/c1-9-8-10(4-2-3-5-12(14)15)18-11(9)6-7-13(16)17/h8H,2-7H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H18O5/c1-9-8-10(4-2-3-5-12(14)15)18-11(9)6-7-13(16)17/h8H,2-7H2,1H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:7,12,13,8,11,9,10,1,2,3,4,6,5,15,18,14,17,16/E:(14,15)(16,17)/F:7,12,13,8,11,9,10,1,2,3,4,6,5,18,15,17,14,16/rA:36nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s2;s3;s4;s5s9;s6;s8;s11s12;d5;d6;s3s4;s5;s6;s1;s7;s7;s7;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;4.1678,1.8749,0;-5.0624,2.4949,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;-4.1112,2.1863,0;-2.2089,1.5691,0;-3.1601,1.8777,0;4.91,1.2047,0;-5.2707,3.473,0;.5008,1.5426,0;4.377,2.8527,0;-5.8053,1.8255,0;-.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;3.3701,1.0914,0;3.0624,2.0429,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.8528,3.0065,0;-6.2809,1.9798,0;
Duplicates	ChEBI193420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193420.sdf