CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193974 (107311)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey YEQMNLGBLPBBNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.5894

PSA 35.51

MR 46.319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.44136

PM7_Total_Energy_ev -2246.60645

PM7_Electronic_Energy_ev -11567.14812

PM7_Dipole_Debye 1.71043

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 216.01

PM7_COSMO_Volue_cubic_ang 214.75

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 1.9596798044925126

OPENEYE_Name 2-(2-furylmethoxymethyl)furan

SMILES c1cc(oc1)COCc2ccco2

Canonical_SMILES O(Cc1ccco1)Cc1ccco1

InChI 1/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2

InChI_3D 1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,13,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7;s8;s5s7;s6s8;s9s10;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;/rC:;6.4326,3.1343,0;1.0015,0,0;5.4311,3.1343,0;-.3065,.9518,0;6.7391,2.1825,0;1.3133,.9518,0;5.1193,2.1825,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;5.9318,1.5917,0;3.2163,1.5672,0;-.2944,-.4041,0;6.727,3.5385,0;1.2949,-.4049,0;5.1377,3.5392,0;-.7821,1.1061,0;7.2146,2.0282,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;

Duplicates ChEBI193974

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193974.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	YEQMNLGBLPBBNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.5894
PSA	35.51
MR	46.319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.44136
PM7_Total_Energy_ev	-2246.60645
PM7_Electronic_Energy_ev	-11567.14812
PM7_Dipole_Debye	1.71043
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	216.01
PM7_COSMO_Volue_cubic_ang	214.75
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	1.9596798044925126
OPENEYE_Name	2-(2-furylmethoxymethyl)furan
SMILES	c1cc(oc1)COCc2ccco2
Canonical_SMILES	O(Cc1ccco1)Cc1ccco1
InChI	1/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
InChI_3D	1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,13,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7;s8;s5s7;s6s8;s9s10;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;/rC:;6.4326,3.1343,0;1.0015,0,0;5.4311,3.1343,0;-.3065,.9518,0;6.7391,2.1825,0;1.3133,.9518,0;5.1193,2.1825,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;5.9318,1.5917,0;3.2163,1.5672,0;-.2944,-.4041,0;6.727,3.5385,0;1.2949,-.4049,0;5.1377,3.5392,0;-.7821,1.1061,0;7.2146,2.0282,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;
Duplicates	ChEBI193974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193974.sdf