CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34769 (11239)

Formula C₉H₁₄O₃

MW 170.21

InChIKey SEILDMUKBMYIEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.3512

PSA 31.6

MR 45.072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.37839

PM7_Total_Energy_ev -2178.99943

PM7_Electronic_Energy_ev -11961.88541

PM7_Dipole_Debye 2.25982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 218.91

PM7_COSMO_Volue_cubic_ang 220.66

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 9.597

PM7_Global_Hardness_ev 4.7985

PM7_Global_Softness_ev 0.2083984578514119

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.199625

PM7_Electrophilicity_ev 2.015921876628113

OPENEYE_Name 2-(diethoxymethyl)furan

SMILES c1cc(oc1)C(OCC)OCC

Canonical_SMILES CCOC(c1ccco1)OCC

InChI 1/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3

InChI_3D 1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,9,11,12,10/E:(1,2)(3,4)(10,11)/rA:26nCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;s6;s4;s3s4;s7s9;s8s9;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3417,4.1139,0;5.1193,2.1825,0;1.6494,3.1625,0;4.1678,1.8749,0;2.2648,1.2595,0;.5008,1.5426,0;1.9571,2.211,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.866,3.9601,0;1.8175,4.2678,0;1.1879,4.5897,0;4.9654,2.6583,0;5.2731,1.7068,0;5.595,2.3364,0;2.1252,3.3163,0;1.1737,3.0086,0;4.3216,1.3991,0;4.0139,2.3506,0;2.4186,.7837,0;

Duplicates ChEBI34769

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34769.sdf

Formula	C₉H₁₄O₃
MW	170.21
InChIKey	SEILDMUKBMYIEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.3512
PSA	31.6
MR	45.072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.37839
PM7_Total_Energy_ev	-2178.99943
PM7_Electronic_Energy_ev	-11961.88541
PM7_Dipole_Debye	2.25982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	218.91
PM7_COSMO_Volue_cubic_ang	220.66
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	9.597
PM7_Global_Hardness_ev	4.7985
PM7_Global_Softness_ev	0.2083984578514119
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.199625
PM7_Electrophilicity_ev	2.015921876628113
OPENEYE_Name	2-(diethoxymethyl)furan
SMILES	c1cc(oc1)C(OCC)OCC
Canonical_SMILES	CCOC(c1ccco1)OCC
InChI	1/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
InChI_3D	1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,9,11,12,10/E:(1,2)(3,4)(10,11)/rA:26nCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;s6;s4;s3s4;s7s9;s8s9;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3417,4.1139,0;5.1193,2.1825,0;1.6494,3.1625,0;4.1678,1.8749,0;2.2648,1.2595,0;.5008,1.5426,0;1.9571,2.211,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.866,3.9601,0;1.8175,4.2678,0;1.1879,4.5897,0;4.9654,2.6583,0;5.2731,1.7068,0;5.595,2.3364,0;2.1252,3.3163,0;1.1737,3.0086,0;4.3216,1.3991,0;4.0139,2.3506,0;2.4186,.7837,0;
Duplicates	ChEBI34769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34769.sdf