CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38120_t1 (12256)

Formula C₄H₄O₂

MW 84.07

InChIKey ICGWWCLWBPLPDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.9852

PSA 33.37

MR 20.731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.29008

PM7_Total_Energy_ev -1134.5233

PM7_Electronic_Energy_ev -3925.41238

PM7_Dipole_Debye 1.34325

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 110.47

PM7_COSMO_Volue_cubic_ang 95.97

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 1.934978275862069

OPENEYE_Name furan-2-ol

SMILES c1coc(c1)O

Canonical_SMILES Oc1ccco1

InChI 1/C4H4O2/c5-4-2-1-3-6-4/h1-3,5H

InChI_3D 1S/C4H4O2/c5-4-2-1-3-6-4/h1-3,5H

AuxInfo 1/0/N:1,4,2,3,5,6/rA:10nCCCCOOHHHH/rB:d1;;s1d3;s3;s2s3;s1;s2;s4;s5;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;2.3694,1.7484,0;

Duplicates ChEBI38120_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t1.sdf

Formula	C₄H₄O₂
MW	84.07
InChIKey	ICGWWCLWBPLPDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.9852
PSA	33.37
MR	20.731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.29008
PM7_Total_Energy_ev	-1134.5233
PM7_Electronic_Energy_ev	-3925.41238
PM7_Dipole_Debye	1.34325
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	110.47
PM7_COSMO_Volue_cubic_ang	95.97
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	1.934978275862069
OPENEYE_Name	furan-2-ol
SMILES	c1coc(c1)O
Canonical_SMILES	Oc1ccco1
InChI	1/C4H4O2/c5-4-2-1-3-6-4/h1-3,5H
InChI_3D	1S/C4H4O2/c5-4-2-1-3-6-4/h1-3,5H
AuxInfo	1/0/N:1,4,2,3,5,6/rA:10nCCCCOOHHHH/rB:d1;;s1d3;s3;s2s3;s1;s2;s4;s5;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;2.3694,1.7484,0;
Duplicates	ChEBI38120_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t1.sdf