CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179569 (95540)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey HRYAVTBTUKVHBU-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 6

Unbranched_Chain 4

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 2.08

logP 2.513

PSA 39.44

MR 48.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.43711

PM7_Total_Energy_ev -2302.78525

PM7_Electronic_Energy_ev -12296.47016

PM7_Dipole_Debye 1.79541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 235.31

PM7_COSMO_Volue_cubic_ang 232.81

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.242836805920017

OPENEYE_Name 2-furylmethyl pentanoate

SMILES c1cc(oc1)COC(=O)CCCC

Canonical_SMILES CCCCC(=O)OCc1ccco1

InChI 1/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

InChI_3D 1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

AuxInfo 1/0/N:6,9,10,1,2,8,3,7,4,5,11,12,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s4;s5;s6;s8s9;d5;s3s4;s5s7;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9585,.897,0;7.7644,2.1277,0;2.2648,1.2595,0;4.91,1.2047,0;6.8129,1.82,0;5.8615,1.5124,0;3.7492,-.0809,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;7.6106,2.6035,0;7.9183,1.652,0;8.2402,2.2816,0;2.4186,.7837,0;2.1109,1.7352,0;5.0638,.7289,0;4.7561,1.6804,0;6.9668,1.3443,0;6.6591,2.2958,0;6.0153,1.0366,0;5.7076,1.9881,0;

Duplicates ChEBI179569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179569.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	HRYAVTBTUKVHBU-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	6
Unbranched_Chain	4
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	2.08
logP	2.513
PSA	39.44
MR	48.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.43711
PM7_Total_Energy_ev	-2302.78525
PM7_Electronic_Energy_ev	-12296.47016
PM7_Dipole_Debye	1.79541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	235.31
PM7_COSMO_Volue_cubic_ang	232.81
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.242836805920017
OPENEYE_Name	2-furylmethyl pentanoate
SMILES	c1cc(oc1)COC(=O)CCCC
Canonical_SMILES	CCCCC(=O)OCc1ccco1
InChI	1/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
InChI_3D	1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
AuxInfo	1/0/N:6,9,10,1,2,8,3,7,4,5,11,12,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s4;s5;s6;s8s9;d5;s3s4;s5s7;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9585,.897,0;7.7644,2.1277,0;2.2648,1.2595,0;4.91,1.2047,0;6.8129,1.82,0;5.8615,1.5124,0;3.7492,-.0809,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;7.6106,2.6035,0;7.9183,1.652,0;8.2402,2.2816,0;2.4186,.7837,0;2.1109,1.7352,0;5.0638,.7289,0;4.7561,1.6804,0;6.9668,1.3443,0;6.6591,2.2958,0;6.0153,1.0366,0;5.7076,1.9881,0;
Duplicates	ChEBI179569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179569.sdf