CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188382 (102711)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey HPFDAHYFHAOXSC-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 -157.84939

PM7_Total_Energy_ev -3203.18718

PM7_Electronic_Energy_ev -23397.60847

PM7_Dipole_Debye 1.97715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 0.694

PM7_COSMO_Area_square_ang 314.87

PM7_COSMO_Volue_cubic_ang 373.26

PM7_Electron_Affinity_ev -0.694

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -4.046

PM7_Electronigativity_ev 4.046

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 1.7268054852320676

OPENEYE_Name 6-(5-hexyl-2-furyl)hexanoic acid

SMILES c1cc(oc1CCCCCC(=O)O)CCCCCC

Canonical_SMILES CCCCCCc1ccc(o1)CCCCCC(=O)O

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

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

AuxInfo 1/1/N:6,10,14,16,15,12,11,13,8,7,9,2,1,4,3,5,17,19,18/E:(17,18)/F:6,10,14,16,15,12,11,13,8,7,9,2,1,4,3,5,19,17,18/rA:45nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;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;-6.0136,2.8036,0;7.0222,2.7979,0;-1.2577,1.2604,0;2.2648,1.2595,0;-5.0624,2.4949,0;6.0707,2.4902,0;-2.2089,1.5691,0;3.2163,1.5672,0;-4.1112,2.1863,0;5.1193,2.1825,0;-3.1601,1.8777,0;4.1678,1.8749,0;-6.2219,3.7816,0;.5008,1.5426,0;-6.7565,2.1341,0;-.2944,-.4041,0;1.2949,-.4049,0;6.8684,3.2736,0;7.1761,2.3222,0;7.498,2.9517,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-4.9081,2.9705,0;-5.2167,2.0193,0;6.2246,2.0145,0;5.9169,2.966,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;-3.9569,2.6619,0;-4.2655,1.7107,0;5.2731,1.7068,0;4.9654,2.6583,0;-3.3144,1.4021,0;-3.0057,2.3533,0;4.0139,2.3506,0;4.3216,1.3991,0;-7.2321,2.2884,0;

Duplicates ChEBI188382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188382.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	HPFDAHYFHAOXSC-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	-157.84939
PM7_Total_Energy_ev	-3203.18718
PM7_Electronic_Energy_ev	-23397.60847
PM7_Dipole_Debye	1.97715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	0.694
PM7_COSMO_Area_square_ang	314.87
PM7_COSMO_Volue_cubic_ang	373.26
PM7_Electron_Affinity_ev	-0.694
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-4.046
PM7_Electronigativity_ev	4.046
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	1.7268054852320676
OPENEYE_Name	6-(5-hexyl-2-furyl)hexanoic acid
SMILES	c1cc(oc1CCCCCC(=O)O)CCCCCC
Canonical_SMILES	CCCCCCc1ccc(o1)CCCCCC(=O)O
InChI	1/C16H26O3/c1-2-3-4-6-9-14-12-13-15(19-14)10-7-5-8-11-16(17)18/h12-13H,2-11H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H26O3/c1-2-3-4-6-9-14-12-13-15(19-14)10-7-5-8-11-16(17)18/h12-13H,2-11H2,1H3,(H,17,18)
AuxInfo	1/1/N:6,10,14,16,15,12,11,13,8,7,9,2,1,4,3,5,17,19,18/E:(17,18)/F:6,10,14,16,15,12,11,13,8,7,9,2,1,4,3,5,19,17,18/rA:45nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;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;-6.0136,2.8036,0;7.0222,2.7979,0;-1.2577,1.2604,0;2.2648,1.2595,0;-5.0624,2.4949,0;6.0707,2.4902,0;-2.2089,1.5691,0;3.2163,1.5672,0;-4.1112,2.1863,0;5.1193,2.1825,0;-3.1601,1.8777,0;4.1678,1.8749,0;-6.2219,3.7816,0;.5008,1.5426,0;-6.7565,2.1341,0;-.2944,-.4041,0;1.2949,-.4049,0;6.8684,3.2736,0;7.1761,2.3222,0;7.498,2.9517,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-4.9081,2.9705,0;-5.2167,2.0193,0;6.2246,2.0145,0;5.9169,2.966,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;-3.9569,2.6619,0;-4.2655,1.7107,0;5.2731,1.7068,0;4.9654,2.6583,0;-3.3144,1.4021,0;-3.0057,2.3533,0;4.0139,2.3506,0;4.3216,1.3991,0;-7.2321,2.2884,0;
Duplicates	ChEBI188382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188382.sdf