CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17878_s0 (6693)

Formula C₆H₁₀O₂

MW 114.14

InChIKey ODZTXUXIYGJLMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.4904

PSA 37.3

MR 30.2038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.00268

PM7_Total_Energy_ev -1463.05733

PM7_Electronic_Energy_ev -6681.93657

PM7_Dipole_Debye 3.74974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev 0.372

PM7_COSMO_Area_square_ang 146.51

PM7_COSMO_Volue_cubic_ang 142.8

PM7_Electron_Affinity_ev -0.372

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 10.521

PM7_Global_Hardness_ev 5.2605

PM7_Global_Softness_ev 0.190095998479232

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.315125

PM7_Electrophilicity_ev 2.271403122326775

OPENEYE_Name (2~{S})-2-hydroxycyclohexanone

SMILES C1(=O)CCCCC1O

Canonical_SMILES O[C@H]1CCCCC1=O

InChI 1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2

InChI_3D 1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2/t5-/m0/s1

AuxInfo 1/0/N:4,3,5,2,6,1,8,7/rA:18cCCCCCCOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:.8675,1.5129,0;0,1.0052,0;;.8675,-.4975,0;1.735,0,0;1.735,1.0052,0;.8675,2.5129,0;2.0807,1.9435,0;-.4922,.9174,0;-.1729,1.4744,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;2.2275,.0863,0;1.9051,-.4702,0;2.2272,.9174,0;2.5735,2.0284,0;

Duplicates ChEBI17878_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17878_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17878_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17878_s0.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	ODZTXUXIYGJLMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.4904
PSA	37.3
MR	30.2038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.00268
PM7_Total_Energy_ev	-1463.05733
PM7_Electronic_Energy_ev	-6681.93657
PM7_Dipole_Debye	3.74974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	0.372
PM7_COSMO_Area_square_ang	146.51
PM7_COSMO_Volue_cubic_ang	142.8
PM7_Electron_Affinity_ev	-0.372
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	10.521
PM7_Global_Hardness_ev	5.2605
PM7_Global_Softness_ev	0.190095998479232
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.315125
PM7_Electrophilicity_ev	2.271403122326775
OPENEYE_Name	(2~{S})-2-hydroxycyclohexanone
SMILES	C1(=O)CCCCC1O
Canonical_SMILES	O[C@H]1CCCCC1=O
InChI	1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2
InChI_3D	1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2/t5-/m0/s1
AuxInfo	1/0/N:4,3,5,2,6,1,8,7/rA:18cCCCCCCOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:.8675,1.5129,0;0,1.0052,0;;.8675,-.4975,0;1.735,0,0;1.735,1.0052,0;.8675,2.5129,0;2.0807,1.9435,0;-.4922,.9174,0;-.1729,1.4744,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;2.2275,.0863,0;1.9051,-.4702,0;2.2272,.9174,0;2.5735,2.0284,0;
Duplicates	ChEBI17878_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17878_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17878_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17878_s0.sdf