CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191578 (105364)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey YZWYEULWYGANQT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.5899

PSA 50.44

MR 78.4818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.32198

PM7_Total_Energy_ev -3203.17172

PM7_Electronic_Energy_ev -23227.04888

PM7_Dipole_Debye 1.47075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 318.46

PM7_COSMO_Volue_cubic_ang 375.99

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -3.966

PM7_Electronigativity_ev 3.966

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 1.6584938844369463

OPENEYE_Name 7-(5-pentyl-2-furyl)heptanoic acid

SMILES c1cc(oc1CCCCC)CCCCCCC(=O)O

Canonical_SMILES CCCCCc1ccc(o1)CCCCCCC(=O)O

InChI 1/C16H26O3/c1-2-3-6-9-14-12-13-15(19-14)10-7-4-5-8-11-16(17)18/h12-13H,2-11H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H26O3/c1-2-3-6-9-14-12-13-15(19-14)10-7-4-5-8-11-16(17)18/h12-13H,2-11H2,1H3,(H,17,18)

AuxInfo 1/1/N:6,10,14,15,16,11,12,13,7,8,9,1,2,3,4,5,17,19,18/E:(17,18)/F:6,10,14,15,16,11,12,13,7,8,9,1,2,3,4,5,19,17,18/rA:45nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13s15;d5;s3s4;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;6.0707,2.4902,0;-3.1601,1.8777,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;.5008,1.5426,0;8.183,4.0834,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;

Duplicates ChEBI191578

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191578.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	YZWYEULWYGANQT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.5899
PSA	50.44
MR	78.4818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.32198
PM7_Total_Energy_ev	-3203.17172
PM7_Electronic_Energy_ev	-23227.04888
PM7_Dipole_Debye	1.47075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	318.46
PM7_COSMO_Volue_cubic_ang	375.99
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-3.966
PM7_Electronigativity_ev	3.966
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	1.6584938844369463
OPENEYE_Name	7-(5-pentyl-2-furyl)heptanoic acid
SMILES	c1cc(oc1CCCCC)CCCCCCC(=O)O
Canonical_SMILES	CCCCCc1ccc(o1)CCCCCCC(=O)O
InChI	1/C16H26O3/c1-2-3-6-9-14-12-13-15(19-14)10-7-4-5-8-11-16(17)18/h12-13H,2-11H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H26O3/c1-2-3-6-9-14-12-13-15(19-14)10-7-4-5-8-11-16(17)18/h12-13H,2-11H2,1H3,(H,17,18)
AuxInfo	1/1/N:6,10,14,15,16,11,12,13,7,8,9,1,2,3,4,5,17,19,18/E:(17,18)/F:6,10,14,15,16,11,12,13,7,8,9,1,2,3,4,5,19,17,18/rA:45nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13s15;d5;s3s4;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;6.0707,2.4902,0;-3.1601,1.8777,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;.5008,1.5426,0;8.183,4.0834,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;
Duplicates	ChEBI191578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191578.sdf