CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36120 (11747)

Formula C₅H₅O

MW 81.09

InChIKey WVIICGIFSIBFOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.8045

PSA 17.07

MR 24.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.59783

PM7_Total_Energy_ev -967.81385

PM7_Electronic_Energy_ev -3577.5238

PM7_Dipole_Debye 0.56543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.143

PM7_LUMO_Energy_ev -6.788

PM7_COSMO_Area_square_ang 114.99

PM7_COSMO_Volue_cubic_ang 102.66

PM7_Electron_Affinity_ev 6.788

PM7_Ionization_Energy_ev 16.143

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -11.4655

PM7_Electronigativity_ev 11.4655

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 14.052131507215393

OPENEYE_Name pyrylium

SMILES c1cc[o+]cc1

Canonical_SMILES C1=CC=C[O]=C1

InChI 1/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1

InChI_3D 1S/C5H5O/c1-2-4-6-5-3-1/h1-5H

AuxInfo 1/0/N:1,2,3,5,4,6/E:(2,3)(4,5)/CRV:6+1/rA:11nCCCCCO+HHHHH/rB:d1;s1;d3;s2;s4d5;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.3012,1.7514,0;

Duplicates ChEBI36120

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36120.sdf

Formula	C₅H₅O
MW	81.09
InChIKey	WVIICGIFSIBFOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.8045
PSA	17.07
MR	24.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.59783
PM7_Total_Energy_ev	-967.81385
PM7_Electronic_Energy_ev	-3577.5238
PM7_Dipole_Debye	0.56543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.143
PM7_LUMO_Energy_ev	-6.788
PM7_COSMO_Area_square_ang	114.99
PM7_COSMO_Volue_cubic_ang	102.66
PM7_Electron_Affinity_ev	6.788
PM7_Ionization_Energy_ev	16.143
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-11.4655
PM7_Electronigativity_ev	11.4655
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	14.052131507215393
OPENEYE_Name	pyrylium
SMILES	c1cc[o+]cc1
Canonical_SMILES	C1=CC=C[O]=C1
InChI	1/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1
InChI_3D	1S/C5H5O/c1-2-4-6-5-3-1/h1-5H
AuxInfo	1/0/N:1,2,3,5,4,6/E:(2,3)(4,5)/CRV:6+1/rA:11nCCCCCO+HHHHH/rB:d1;s1;d3;s2;s4d5;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.3012,1.7514,0;
Duplicates	ChEBI36120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36120.sdf