CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186708 (101206)

Formula C₁₅H₂₂O₅

MW 282.34

InChIKey ISVSHKJFDAGMDH-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 5

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 1.23

logP 3.1011

PSA 87.74

MR 75.7646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.07205

PM7_Total_Energy_ev -3617.40048

PM7_Electronic_Energy_ev -26661.83706

PM7_Dipole_Debye 2.90712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 293.55

PM7_COSMO_Volue_cubic_ang 350.73

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -3.899

PM7_Electronigativity_ev 3.899

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 1.6300880334548573

OPENEYE_Name 6-[5-(2-carboxyethyl)-3,4-dimethyl-2-furyl]hexanoic acid

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

Canonical_SMILES OC(=O)CCCCCc1oc(c(c1C)C)CCC(=O)O

InChI 1/C15H22O5/c1-10-11(2)13(8-9-15(18)19)20-12(10)6-4-3-5-7-14(16)17/h3-9H2,1-2H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C15H22O5/c1-10-11(2)13(8-9-15(18)19)20-12(10)6-4-3-5-7-14(16)17/h3-9H2,1-2H3,(H,16,17)(H,18,19)

AuxInfo 1/1/N:8,7,15,13,14,10,12,9,11,2,1,4,3,6,5,17,20,16,19,18/E:(16,17)(18,19)/F:8,7,15,13,14,10,12,9,11,2,1,4,3,6,5,20,17,19,16,18/rA:42nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3;s4;s5s9;s6;s10;s12;s13s14;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;7.0222,2.7979,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;6.0707,2.4902,0;3.2163,1.5672,0;5.1193,2.1825,0;4.1678,1.8749,0;-3.3684,2.8557,0;7.7644,2.1277,0;.5008,1.5426,0;-3.9029,1.2082,0;7.2315,3.7758,0;-.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;6.2246,2.0145,0;5.9169,2.966,0;3.0624,2.0429,0;3.3701,1.0914,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;-4.3785,1.3626,0;7.7073,3.9296,0;

Duplicates ChEBI186708

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186708.sdf

Formula	C₁₅H₂₂O₅
MW	282.34
InChIKey	ISVSHKJFDAGMDH-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	5
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	1.23
logP	3.1011
PSA	87.74
MR	75.7646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.07205
PM7_Total_Energy_ev	-3617.40048
PM7_Electronic_Energy_ev	-26661.83706
PM7_Dipole_Debye	2.90712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	293.55
PM7_COSMO_Volue_cubic_ang	350.73
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-3.899
PM7_Electronigativity_ev	3.899
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	1.6300880334548573
OPENEYE_Name	6-[5-(2-carboxyethyl)-3,4-dimethyl-2-furyl]hexanoic acid
SMILES	c1(c(c(oc1CCC(=O)O)CCCCCC(=O)O)C)C
Canonical_SMILES	OC(=O)CCCCCc1oc(c(c1C)C)CCC(=O)O
InChI	1/C15H22O5/c1-10-11(2)13(8-9-15(18)19)20-12(10)6-4-3-5-7-14(16)17/h3-9H2,1-2H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C15H22O5/c1-10-11(2)13(8-9-15(18)19)20-12(10)6-4-3-5-7-14(16)17/h3-9H2,1-2H3,(H,16,17)(H,18,19)
AuxInfo	1/1/N:8,7,15,13,14,10,12,9,11,2,1,4,3,6,5,17,20,16,19,18/E:(16,17)(18,19)/F:8,7,15,13,14,10,12,9,11,2,1,4,3,6,5,20,17,19,16,18/rA:42nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3;s4;s5s9;s6;s10;s12;s13s14;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;7.0222,2.7979,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;6.0707,2.4902,0;3.2163,1.5672,0;5.1193,2.1825,0;4.1678,1.8749,0;-3.3684,2.8557,0;7.7644,2.1277,0;.5008,1.5426,0;-3.9029,1.2082,0;7.2315,3.7758,0;-.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;6.2246,2.0145,0;5.9169,2.966,0;3.0624,2.0429,0;3.3701,1.0914,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;-4.3785,1.3626,0;7.7073,3.9296,0;
Duplicates	ChEBI186708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186708.sdf