CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2091 (461)

Formula C₆H₆O₂

MW 110.11

InChIKey OUDFNZMQXZILJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.4005

PSA 30.21

MR 29.0615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.33278

PM7_Total_Energy_ev -1407.39676

PM7_Electronic_Energy_ev -5676.99844

PM7_Dipole_Debye 4.34473

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 145.49

PM7_COSMO_Volue_cubic_ang 133.96

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 2.903760485589324

OPENEYE_Name 5-methylfuran-2-carbaldehyde

SMILES c1cc(oc1C=O)C

Canonical_SMILES Cc1ccc(o1)C=O

InChI 1/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

InChI_3D 1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

AuxInfo 1/0/N:6,2,1,5,4,3,7,8/rA:14nCCCCCCOOHHHHHH/rB:s1;d1;d2;s3;s4;d5;s3s4;s1;s2;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;

Duplicates ChEBI2091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2091.sdf

Formula	C₆H₆O₂
MW	110.11
InChIKey	OUDFNZMQXZILJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.4005
PSA	30.21
MR	29.0615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.33278
PM7_Total_Energy_ev	-1407.39676
PM7_Electronic_Energy_ev	-5676.99844
PM7_Dipole_Debye	4.34473
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	145.49
PM7_COSMO_Volue_cubic_ang	133.96
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	2.903760485589324
OPENEYE_Name	5-methylfuran-2-carbaldehyde
SMILES	c1cc(oc1C=O)C
Canonical_SMILES	Cc1ccc(o1)C=O
InChI	1/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI_3D	1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
AuxInfo	1/0/N:6,2,1,5,4,3,7,8/rA:14nCCCCCCOOHHHHHH/rB:s1;d1;d2;s3;s4;d5;s3s4;s1;s2;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;
Duplicates	ChEBI2091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2091.sdf