CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16856 (13153)

Formula C₅H₄O₂

MW 96.09

InChIKey HYBBIBNJHNGZAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

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 0.52

logP 1.0921

PSA 30.21

MR 24.0955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.10248

PM7_Total_Energy_ev -1257.17036

PM7_Electronic_Energy_ev -4555.08608

PM7_Dipole_Debye 3.36164

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 125.68

PM7_COSMO_Volue_cubic_ang 113.09

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 3.1477885079539223

OPENEYE_Name furan-2-carbaldehyde

SMILES c1cc(oc1)C=O

Canonical_SMILES O=Cc1ccco1

InChI 1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

InChI_3D 1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

AuxInfo 1/0/N:1,2,3,5,4,6,7/rA:11nCCCCCOOHHHH/rB:s1;d1;d2;s4;d5;s3s4;s1;s2;s3;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;

Duplicates DB16856

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16856.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16856.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16856.sdf

Formula	C₅H₄O₂
MW	96.09
InChIKey	HYBBIBNJHNGZAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
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	0.52
logP	1.0921
PSA	30.21
MR	24.0955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.10248
PM7_Total_Energy_ev	-1257.17036
PM7_Electronic_Energy_ev	-4555.08608
PM7_Dipole_Debye	3.36164
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	125.68
PM7_COSMO_Volue_cubic_ang	113.09
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	3.1477885079539223
OPENEYE_Name	furan-2-carbaldehyde
SMILES	c1cc(oc1)C=O
Canonical_SMILES	O=Cc1ccco1
InChI	1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChI_3D	1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
AuxInfo	1/0/N:1,2,3,5,4,6,7/rA:11nCCCCCOOHHHH/rB:s1;d1;d2;s4;d5;s3s4;s1;s2;s3;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;
Duplicates	DB16856
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16856.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16856.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16856.sdf