CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5967 (2593)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey LYEFRAMOOLOUKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 1.83

logP 1.8416

PSA 26.3

MR 47.241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.31148

PM7_Total_Energy_ev -2035.66241

PM7_Electronic_Energy_ev -12409.55447

PM7_Dipole_Debye 4.94061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev 1.192

PM7_COSMO_Area_square_ang 199.48

PM7_COSMO_Volue_cubic_ang 219.24

PM7_Electron_Affinity_ev -1.192

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 11.351

PM7_Global_Hardness_ev 5.6755

PM7_Global_Softness_ev 0.1761959298740199

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.418875

PM7_Electrophilicity_ev 1.7709252268522597

OPENEYE_Name (4~{S},4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-4,4~{a},5,6,7,7~{a}-hexahydro-1~{H}-cyclopenta[c]pyran-3-one

SMILES C1(=O)C(C2CCC(C2CO1)C)C

Canonical_SMILES C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C

InChI 1/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3

InChI_3D 1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1

AuxInfo 1/0/N:10,9,3,2,4,8,5,6,7,1,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s4s6;s3s7;s5;s8;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.2237,1.2727,0;4.2093,-2.1935,0;-.8675,.4975,0;0,-1.0058,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.1901,.8903,0;1.3023,-.2487,0;2.1405,-.7132,0;2.4904,-1.7752,0;-.1587,.9506,0;.6061,1.5948,0;-.0984,1.6551,0;3.9593,-2.6265,0;4.4593,-1.7605,0;4.6423,-2.4435,0;

Duplicates ChEBI5967

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5967.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	LYEFRAMOOLOUKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	1.83
logP	1.8416
PSA	26.3
MR	47.241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.31148
PM7_Total_Energy_ev	-2035.66241
PM7_Electronic_Energy_ev	-12409.55447
PM7_Dipole_Debye	4.94061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	1.192
PM7_COSMO_Area_square_ang	199.48
PM7_COSMO_Volue_cubic_ang	219.24
PM7_Electron_Affinity_ev	-1.192
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	11.351
PM7_Global_Hardness_ev	5.6755
PM7_Global_Softness_ev	0.1761959298740199
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.418875
PM7_Electrophilicity_ev	1.7709252268522597
OPENEYE_Name	(4~{S},4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-4,4~{a},5,6,7,7~{a}-hexahydro-1~{H}-cyclopenta[c]pyran-3-one
SMILES	C1(=O)C(C2CCC(C2CO1)C)C
Canonical_SMILES	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C
InChI	1/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3
InChI_3D	1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
AuxInfo	1/0/N:10,9,3,2,4,8,5,6,7,1,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s4s6;s3s7;s5;s8;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.2237,1.2727,0;4.2093,-2.1935,0;-.8675,.4975,0;0,-1.0058,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.1901,.8903,0;1.3023,-.2487,0;2.1405,-.7132,0;2.4904,-1.7752,0;-.1587,.9506,0;.6061,1.5948,0;-.0984,1.6551,0;3.9593,-2.6265,0;4.4593,-1.7605,0;4.6423,-2.4435,0;
Duplicates	ChEBI5967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5967.sdf