CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179566 (95537)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey FKGUIBCHHSHJNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.3689

PSA 39.44

MR 48.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.37069

PM7_Total_Energy_ev -2302.81591

PM7_Electronic_Energy_ev -12545.8232

PM7_Dipole_Debye 1.84366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 230.99

PM7_COSMO_Volue_cubic_ang 232.43

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.2360491497848223

OPENEYE_Name 2-furylmethyl 3-methylbutanoate

SMILES c1cc(oc1)COC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)OCc1ccco1)C

InChI 1/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

InChI_3D 1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

AuxInfo 1/0/N:6,7,1,2,3,9,8,10,4,5,11,12,13/E:(1,2)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s4;s5;s6s7s9;d5;s3s4;s5s8;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6273,2.9532,0;2.9634,5.1638,0;1.7042,5.8076,0;2.2648,1.2595,0;2.3196,3.9047,0;2.0119,4.8562,0;3.6051,2.7439,0;.5008,1.5426,0;1.9571,2.211,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.1172,4.6881,0;2.8096,5.6396,0;3.4391,5.3177,0;2.18,5.9615,0;1.2285,5.6538,0;1.5504,6.2834,0;2.7405,1.4133,0;2.4186,.7837,0;2.7953,4.0585,0;1.8438,3.7508,0;1.5362,4.7023,0;

Duplicates ChEBI179566

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179566.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	FKGUIBCHHSHJNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.3689
PSA	39.44
MR	48.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.37069
PM7_Total_Energy_ev	-2302.81591
PM7_Electronic_Energy_ev	-12545.8232
PM7_Dipole_Debye	1.84366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	230.99
PM7_COSMO_Volue_cubic_ang	232.43
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.2360491497848223
OPENEYE_Name	2-furylmethyl 3-methylbutanoate
SMILES	c1cc(oc1)COC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)OCc1ccco1)C
InChI	1/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
InChI_3D	1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,9,8,10,4,5,11,12,13/E:(1,2)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s4;s5;s6s7s9;d5;s3s4;s5s8;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6273,2.9532,0;2.9634,5.1638,0;1.7042,5.8076,0;2.2648,1.2595,0;2.3196,3.9047,0;2.0119,4.8562,0;3.6051,2.7439,0;.5008,1.5426,0;1.9571,2.211,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.1172,4.6881,0;2.8096,5.6396,0;3.4391,5.3177,0;2.18,5.9615,0;1.2285,5.6538,0;1.5504,6.2834,0;2.7405,1.4133,0;2.4186,.7837,0;2.7953,4.0585,0;1.8438,3.7508,0;1.5362,4.7023,0;
Duplicates	ChEBI179566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179566.sdf