CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179565 (95536)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey FPBZWZKAUPNMMV-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 3

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 2.25

logP 2.4825

PSA 39.44

MR 49.2155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.43669

PM7_Total_Energy_ev -2302.60311

PM7_Electronic_Energy_ev -12489.51134

PM7_Dipole_Debye 2.40108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 231.73

PM7_COSMO_Volue_cubic_ang 234.08

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.8916453650930207

OPENEYE_Name isopentyl furan-2-carboxylate

SMILES c1cc(oc1)C(=O)OCCC(C)C

Canonical_SMILES CC(CCOC(=O)c1ccco1)C

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

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

AuxInfo 1/0/N:6,7,1,2,8,3,9,10,4,5,11,12,13/E:(1,2)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s8;s6s7s8;d5;s3s4;s5s9;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;2.2648,1.2595,0;.9176,4.9901,0;-.4948,4.918,0;.9897,3.5777,0;1.7319,2.9075,0;.2475,4.2479,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.2887,4.655,0;.5465,5.3251,0;1.2527,5.3612,0;-.1597,5.2891,0;-.8298,4.5469,0;-.8659,5.2531,0;.6546,3.2066,0;1.3247,3.9488,0;1.3968,2.5364,0;2.067,3.2786,0;-.0876,3.8768,0;

Duplicates ChEBI179565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179565.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	FPBZWZKAUPNMMV-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	3
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	2.25
logP	2.4825
PSA	39.44
MR	49.2155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.43669
PM7_Total_Energy_ev	-2302.60311
PM7_Electronic_Energy_ev	-12489.51134
PM7_Dipole_Debye	2.40108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	231.73
PM7_COSMO_Volue_cubic_ang	234.08
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.8916453650930207
OPENEYE_Name	isopentyl furan-2-carboxylate
SMILES	c1cc(oc1)C(=O)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)c1ccco1)C
InChI	1/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3
InChI_3D	1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3
AuxInfo	1/0/N:6,7,1,2,8,3,9,10,4,5,11,12,13/E:(1,2)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s8;s6s7s8;d5;s3s4;s5s9;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;2.2648,1.2595,0;.9176,4.9901,0;-.4948,4.918,0;.9897,3.5777,0;1.7319,2.9075,0;.2475,4.2479,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.2887,4.655,0;.5465,5.3251,0;1.2527,5.3612,0;-.1597,5.2891,0;-.8298,4.5469,0;-.8659,5.2531,0;.6546,3.2066,0;1.3247,3.9488,0;1.3968,2.5364,0;2.067,3.2786,0;-.0876,3.8768,0;
Duplicates	ChEBI179565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179565.sdf