CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02060 (2317)

Formula C₆H₁₀O

MW 98.14

InChIKey JHIVVAPYMSGYDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 17

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 1.09

logP 1.5196

PSA 17.07

MR 29.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.824

PM7_Total_Energy_ev -1167.87565

PM7_Electronic_Energy_ev -5245.12671

PM7_Dipole_Debye 3.54402

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 138.16

PM7_COSMO_Volue_cubic_ang 132.52

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 10.766

PM7_Global_Hardness_ev 5.383

PM7_Global_Softness_ev 0.18577001671930152

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.34575

PM7_Electrophilicity_ev 1.9221067248746053

OPENEYE_Name cyclohexanone

SMILES C1(=O)CCCCC1

Canonical_SMILES O=C1CCCCC1

InChI 1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

InChI_3D 1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

AuxInfo 1/0/N:6,4,5,2,3,1,7/E:(2,3)(4,5)/rA:17nCCCCCCOHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB02060

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02060.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02060.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02060.sdf

Formula	C₆H₁₀O
MW	98.14
InChIKey	JHIVVAPYMSGYDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	17
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	1.09
logP	1.5196
PSA	17.07
MR	29.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.824
PM7_Total_Energy_ev	-1167.87565
PM7_Electronic_Energy_ev	-5245.12671
PM7_Dipole_Debye	3.54402
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	138.16
PM7_COSMO_Volue_cubic_ang	132.52
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	10.766
PM7_Global_Hardness_ev	5.383
PM7_Global_Softness_ev	0.18577001671930152
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.34575
PM7_Electrophilicity_ev	1.9221067248746053
OPENEYE_Name	cyclohexanone
SMILES	C1(=O)CCCCC1
Canonical_SMILES	O=C1CCCCC1
InChI	1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChI_3D	1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
AuxInfo	1/0/N:6,4,5,2,3,1,7/E:(2,3)(4,5)/rA:17nCCCCCCOHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB02060
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02060.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02060.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02060.sdf