CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195393_s0 (108495)

Formula C₆H₁₀O

MW 98.14

InChIKey ZIXLDMFVRPABBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 1.02

logP 1.3755

PSA 17.07

MR 29.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.48468

PM7_Total_Energy_ev -1167.77458

PM7_Electronic_Energy_ev -5247.2718

PM7_Dipole_Debye 3.26388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 140.73

PM7_COSMO_Volue_cubic_ang 134.13

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 10.787

PM7_Global_Hardness_ev 5.3935

PM7_Global_Softness_ev 0.18540836191712246

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.348375

PM7_Electrophilicity_ev 1.89943471308056

OPENEYE_Name (2~{R})-2-methylcyclopentanone

SMILES C1(=O)CCCC1C

Canonical_SMILES O=C1CCC[C@H]1C

InChI 1/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3

InChI_3D 1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3/t5-/m1/s1

AuxInfo 1/0/N:6,3,4,2,5,1,7/rA:17cCCCCCCOHHHHHHHHHH/rB:s1;s2;s3;s1s4;s5;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;-1.5903,-.8082,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;

Duplicates ChEBI195393_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195393_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195393_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195393_s0.sdf

Formula	C₆H₁₀O
MW	98.14
InChIKey	ZIXLDMFVRPABBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	1.02
logP	1.3755
PSA	17.07
MR	29.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.48468
PM7_Total_Energy_ev	-1167.77458
PM7_Electronic_Energy_ev	-5247.2718
PM7_Dipole_Debye	3.26388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	140.73
PM7_COSMO_Volue_cubic_ang	134.13
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	10.787
PM7_Global_Hardness_ev	5.3935
PM7_Global_Softness_ev	0.18540836191712246
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.348375
PM7_Electrophilicity_ev	1.89943471308056
OPENEYE_Name	(2~{R})-2-methylcyclopentanone
SMILES	C1(=O)CCCC1C
Canonical_SMILES	O=C1CCC[C@H]1C
InChI	1/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3
InChI_3D	1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3/t5-/m1/s1
AuxInfo	1/0/N:6,3,4,2,5,1,7/rA:17cCCCCCCOHHHHHHHHHH/rB:s1;s2;s3;s1s4;s5;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;-1.5903,-.8082,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;
Duplicates	ChEBI195393_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195393_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195393_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195393_s0.sdf