CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179347_s0 (95347)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey AGNLJNRENXLLQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.2228

PSA 26.3

MR 68.583

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.79712

PM7_Total_Energy_ev -2662.70781

PM7_Electronic_Energy_ev -17037.43892

PM7_Dipole_Debye 4.76773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev 0.996

PM7_COSMO_Area_square_ang 313.68

PM7_COSMO_Volue_cubic_ang 319.84

PM7_Electron_Affinity_ev -0.996

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 11.61

PM7_Global_Hardness_ev 5.805

PM7_Global_Softness_ev 0.17226528854435832

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.45125

PM7_Electrophilicity_ev 1.9919449612403102

OPENEYE_Name (5~{R})-5-decyltetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC[C@@H]1CCC(=O)O1

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3

InChI_3D 1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:5,7,9,11,13,14,12,10,8,6,3,2,4,1,15,16/rA:42cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;6.6982,10.2558,0;2.1899,2.4664,0;6.1973,9.3904,0;2.6908,3.3319,0;5.6964,8.5249,0;3.1918,4.1974,0;5.1954,7.6594,0;3.6927,5.0629,0;4.6945,6.7939,0;4.1936,5.9284,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;7.131,10.0054,0;6.2655,10.5063,0;6.9487,10.6886,0;2.6227,2.216,0;1.7572,2.7169,0;5.7645,9.6408,0;6.63,9.1399,0;3.1236,3.0814,0;2.2581,3.5824,0;5.2636,8.7753,0;6.1291,8.2744,0;3.6245,3.9469,0;2.759,4.4479,0;4.7627,7.9098,0;5.6282,7.4089,0;4.1254,4.8124,0;3.2599,5.3134,0;4.2618,7.0443,0;5.1273,6.5434,0;4.6263,5.6779,0;3.7609,6.1788,0;

Duplicates ChEBI179347_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179347_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179347_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179347_s0.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	AGNLJNRENXLLQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.2228
PSA	26.3
MR	68.583
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.79712
PM7_Total_Energy_ev	-2662.70781
PM7_Electronic_Energy_ev	-17037.43892
PM7_Dipole_Debye	4.76773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	0.996
PM7_COSMO_Area_square_ang	313.68
PM7_COSMO_Volue_cubic_ang	319.84
PM7_Electron_Affinity_ev	-0.996
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	11.61
PM7_Global_Hardness_ev	5.805
PM7_Global_Softness_ev	0.17226528854435832
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.45125
PM7_Electrophilicity_ev	1.9919449612403102
OPENEYE_Name	(5~{R})-5-decyltetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC[C@@H]1CCC(=O)O1
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3
InChI_3D	1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:5,7,9,11,13,14,12,10,8,6,3,2,4,1,15,16/rA:42cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;6.6982,10.2558,0;2.1899,2.4664,0;6.1973,9.3904,0;2.6908,3.3319,0;5.6964,8.5249,0;3.1918,4.1974,0;5.1954,7.6594,0;3.6927,5.0629,0;4.6945,6.7939,0;4.1936,5.9284,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;7.131,10.0054,0;6.2655,10.5063,0;6.9487,10.6886,0;2.6227,2.216,0;1.7572,2.7169,0;5.7645,9.6408,0;6.63,9.1399,0;3.1236,3.0814,0;2.2581,3.5824,0;5.2636,8.7753,0;6.1291,8.2744,0;3.6245,3.9469,0;2.759,4.4479,0;4.7627,7.9098,0;5.6282,7.4089,0;4.1254,4.8124,0;3.2599,5.3134,0;4.2618,7.0443,0;5.1273,6.5434,0;4.6263,5.6779,0;3.7609,6.1788,0;
Duplicates	ChEBI179347_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179347_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179347_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179347_s0.sdf