CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35592 (11573)

Formula C₅H₆O

MW 82.1

InChIKey MGADZUXDNSDTHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

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 0.69

logP 1.0865

PSA 9.23

MR 24.172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.88782

PM7_Total_Energy_ev -989.35767

PM7_Electronic_Energy_ev -3759.05972

PM7_Dipole_Debye 0.52913

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 117.35

PM7_COSMO_Volue_cubic_ang 104.9

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.024298125633232

OPENEYE_Name 2~{H}-pyran

SMILES C1=CCOC=C1

Canonical_SMILES O1CC=CC=C1

InChI 1/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2

InChI_3D 1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,5,6/rA:12nCCCCCOHHHHHH/rB:s1;d1;d2;s3;s4s5;s1;s2;s3;s4;s5;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;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI35592

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35592.sdf

Formula	C₅H₆O
MW	82.1
InChIKey	MGADZUXDNSDTHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
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	0.69
logP	1.0865
PSA	9.23
MR	24.172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.88782
PM7_Total_Energy_ev	-989.35767
PM7_Electronic_Energy_ev	-3759.05972
PM7_Dipole_Debye	0.52913
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	117.35
PM7_COSMO_Volue_cubic_ang	104.9
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.024298125633232
OPENEYE_Name	2~{H}-pyran
SMILES	C1=CCOC=C1
Canonical_SMILES	O1CC=CC=C1
InChI	1/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2
InChI_3D	1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,5,6/rA:12nCCCCCOHHHHHH/rB:s1;d1;d2;s3;s4s5;s1;s2;s3;s4;s5;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;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI35592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35592.sdf