CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16545 (5713)

Formula C₅H₈O₂

MW 100.12

InChIKey OZJPLYNZGCXSJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

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 0.7135

PSA 26.3

MR 25.32

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.56179

PM7_Total_Energy_ev -1312.97147

PM7_Electronic_Energy_ev -5443.31258

PM7_Dipole_Debye 5.11922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev 0.972

PM7_COSMO_Area_square_ang 131.57

PM7_COSMO_Volue_cubic_ang 122.56

PM7_Electron_Affinity_ev -0.972

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 11.368

PM7_Global_Hardness_ev 5.684

PM7_Global_Softness_ev 0.17593244194229415

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.421

PM7_Electrophilicity_ev 1.9531090781140041

OPENEYE_Name tetrahydropyran-2-one

SMILES C1(=O)CCCCO1

Canonical_SMILES O=C1CCCCO1

InChI 1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2

InChI_3D 1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2

AuxInfo 1/0/N:3,4,2,5,1,6,7/rA:15nCCCCCOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI16545

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16545.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	OZJPLYNZGCXSJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
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	0.7135
PSA	26.3
MR	25.32
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.56179
PM7_Total_Energy_ev	-1312.97147
PM7_Electronic_Energy_ev	-5443.31258
PM7_Dipole_Debye	5.11922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	0.972
PM7_COSMO_Area_square_ang	131.57
PM7_COSMO_Volue_cubic_ang	122.56
PM7_Electron_Affinity_ev	-0.972
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	11.368
PM7_Global_Hardness_ev	5.684
PM7_Global_Softness_ev	0.17593244194229415
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.421
PM7_Electrophilicity_ev	1.9531090781140041
OPENEYE_Name	tetrahydropyran-2-one
SMILES	C1(=O)CCCCO1
Canonical_SMILES	O=C1CCCCO1
InChI	1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
InChI_3D	1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
AuxInfo	1/0/N:3,4,2,5,1,6,7/rA:15nCCCCCOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI16545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16545.sdf