CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2128 (468)

Formula C₁₀H₁₆O₃

MW 184.23

InChIKey CLHVOQQIYBCJNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.099

PSA 46.53

MR 48.1808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.77512

PM7_Total_Energy_ev -2331.07112

PM7_Electronic_Energy_ev -14665.44914

PM7_Dipole_Debye 3.86049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev 1.064

PM7_COSMO_Area_square_ang 201.01

PM7_COSMO_Volue_cubic_ang 228.59

PM7_Electron_Affinity_ev -1.064

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 11.382

PM7_Global_Hardness_ev 5.691

PM7_Global_Softness_ev 0.17571604287471446

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.42275

PM7_Electrophilicity_ev 1.8809637146371463

OPENEYE_Name (1~{R},5~{R},6~{R})-6-hydroxy-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

SMILES C1(=O)CC2C(CC(C2(C)C)(O1)C)O

Canonical_SMILES O=C1C[C@H]2[C@@H](C[C@@](O1)(C2(C)C)C)O

InChI 1/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3

InChI_3D 1S/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1

AuxInfo 1/0/N:8,9,10,2,3,4,5,1,6,7,13,11,12/E:(1,2)/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;;s2;s3s4;s4;s3s6;s6;s6;s7;d1;s1s7;s5;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;/rC:;-.5,.8716,0;-2.4554,-.4956,0;-1.5056,.8716,0;-2.4504,.51,0;-.9053,-.0567,0;-1.5056,-.866,0;.4404,1.062,0;.3659,-1.2594,0;-1.6904,-1.8488,0;1,-.0014,0;-.5,-.866,0;-4.1881,.3031,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.5965,1.3633,0;-2.5702,.9954,0;.7601,.6775,0;.8249,1.3817,0;.1208,1.4465,0;.0223,-1.6226,0;.7291,-1.6031,0;.7095,-.8962,0;-2.1818,-1.7563,0;-1.1991,-1.9412,0;-1.7829,-2.3402,0;-4.4876,.7035,0;

Duplicates ChEBI2128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2128.sdf

Formula	C₁₀H₁₆O₃
MW	184.23
InChIKey	CLHVOQQIYBCJNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.099
PSA	46.53
MR	48.1808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.77512
PM7_Total_Energy_ev	-2331.07112
PM7_Electronic_Energy_ev	-14665.44914
PM7_Dipole_Debye	3.86049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	1.064
PM7_COSMO_Area_square_ang	201.01
PM7_COSMO_Volue_cubic_ang	228.59
PM7_Electron_Affinity_ev	-1.064
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	11.382
PM7_Global_Hardness_ev	5.691
PM7_Global_Softness_ev	0.17571604287471446
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.42275
PM7_Electrophilicity_ev	1.8809637146371463
OPENEYE_Name	(1~{R},5~{R},6~{R})-6-hydroxy-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILES	C1(=O)CC2C(CC(C2(C)C)(O1)C)O
Canonical_SMILES	O=C1C[C@H]2[C@@H](C[C@@](O1)(C2(C)C)C)O
InChI	1/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3
InChI_3D	1S/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1
AuxInfo	1/0/N:8,9,10,2,3,4,5,1,6,7,13,11,12/E:(1,2)/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;;s2;s3s4;s4;s3s6;s6;s6;s7;d1;s1s7;s5;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;/rC:;-.5,.8716,0;-2.4554,-.4956,0;-1.5056,.8716,0;-2.4504,.51,0;-.9053,-.0567,0;-1.5056,-.866,0;.4404,1.062,0;.3659,-1.2594,0;-1.6904,-1.8488,0;1,-.0014,0;-.5,-.866,0;-4.1881,.3031,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.5965,1.3633,0;-2.5702,.9954,0;.7601,.6775,0;.8249,1.3817,0;.1208,1.4465,0;.0223,-1.6226,0;.7291,-1.6031,0;.7095,-.8962,0;-2.1818,-1.7563,0;-1.1991,-1.9412,0;-1.7829,-2.3402,0;-4.4876,.7035,0;
Duplicates	ChEBI2128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2128.sdf