CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI412516 (108737)

Formula C₆H₆O₃

MW 126.11

InChIKey NOEGNKMFWQHSLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.5844

PSA 50.44

MR 30.2233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.55903

PM7_Total_Energy_ev -1702.29696

PM7_Electronic_Energy_ev -6999.6033

PM7_Dipole_Debye 4.71349

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 155.64

PM7_COSMO_Volue_cubic_ang 144.86

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 3.0212328987470367

OPENEYE_Name 5-(hydroxymethyl)furan-2-carbaldehyde

SMILES c1cc(oc1C=O)CO

Canonical_SMILES OCc1ccc(o1)C=O

InChI 1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

InChI_3D 1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

AuxInfo 1/0/N:1,2,5,6,3,4,7,9,8/rA:15nCCCCCCOOOHHHHHH/rB:s1;d1;d2;s3;s4;d5;s3s4;s6;s1;s2;s5;s6;s6;s9;/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;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;

Duplicates ChEBI412516

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000412500-0000412749/ChEBI412516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000412500-0000412749/ChEBI412516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000412500-0000412749/ChEBI412516.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	NOEGNKMFWQHSLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.5844
PSA	50.44
MR	30.2233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.55903
PM7_Total_Energy_ev	-1702.29696
PM7_Electronic_Energy_ev	-6999.6033
PM7_Dipole_Debye	4.71349
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	155.64
PM7_COSMO_Volue_cubic_ang	144.86
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	3.0212328987470367
OPENEYE_Name	5-(hydroxymethyl)furan-2-carbaldehyde
SMILES	c1cc(oc1C=O)CO
Canonical_SMILES	OCc1ccc(o1)C=O
InChI	1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChI_3D	1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,9,8/rA:15nCCCCCCOOOHHHHHH/rB:s1;d1;d2;s3;s4;d5;s3s4;s6;s1;s2;s5;s6;s6;s9;/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;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;
Duplicates	ChEBI412516
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000412500-0000412749/ChEBI412516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000412500-0000412749/ChEBI412516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000412500-0000412749/ChEBI412516.sdf