CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16486 (5679)

Formula C₅H₈O

MW 84.12

InChIKey BGTOWKSIORTVQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.1295

PSA 17.07

MR 24.235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.86963

PM7_Total_Energy_ev -1017.79236

PM7_Electronic_Energy_ev -4089.05767

PM7_Dipole_Debye 3.41455

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 123.83

PM7_COSMO_Volue_cubic_ang 113.08

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 10.907

PM7_Global_Hardness_ev 5.4535

PM7_Global_Softness_ev 0.18336847895846703

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.363375

PM7_Electrophilicity_ev 1.9641525854955533

OPENEYE_Name cyclopentanone

SMILES C1(=O)CCCC1

Canonical_SMILES O=C1CCCC1

InChI 1/C5H8O/c6-5-3-1-2-4-5/h1-4H2

InChI_3D 1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2

AuxInfo 1/0/N:4,5,2,3,1,6/E:(1,2)(3,4)/rA:14nCCCCCOHHHHHHHH/rB:s1;s1;s2;s3s4;d1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;.5869,-.8097,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;

Duplicates ChEBI16486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16486.sdf

Formula	C₅H₈O
MW	84.12
InChIKey	BGTOWKSIORTVQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.1295
PSA	17.07
MR	24.235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.86963
PM7_Total_Energy_ev	-1017.79236
PM7_Electronic_Energy_ev	-4089.05767
PM7_Dipole_Debye	3.41455
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	123.83
PM7_COSMO_Volue_cubic_ang	113.08
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	10.907
PM7_Global_Hardness_ev	5.4535
PM7_Global_Softness_ev	0.18336847895846703
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.363375
PM7_Electrophilicity_ev	1.9641525854955533
OPENEYE_Name	cyclopentanone
SMILES	C1(=O)CCCC1
Canonical_SMILES	O=C1CCCC1
InChI	1/C5H8O/c6-5-3-1-2-4-5/h1-4H2
InChI_3D	1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
AuxInfo	1/0/N:4,5,2,3,1,6/E:(1,2)(3,4)/rA:14nCCCCCOHHHHHHHH/rB:s1;s1;s2;s3s4;d1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;.5869,-.8097,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;
Duplicates	ChEBI16486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16486.sdf