CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18130 (6844)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey UDJVKSCOEHSXBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.3072

PSA 43.37

MR 47.219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.12924

PM7_Total_Energy_ev -2303.83576

PM7_Electronic_Energy_ev -14029.73915

PM7_Dipole_Debye 5.34472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.388

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 197.83

PM7_COSMO_Volue_cubic_ang 222.62

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 10.388

PM7_Energy_Gap_ev 10.696

PM7_Global_Hardness_ev 5.348

PM7_Global_Softness_ev 0.1869857890800299

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.337

PM7_Electrophilicity_ev 2.3748691099476438

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

SMILES C1(=O)CC2(C(C1CC(=O)O2)(C)C)C

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

InChI 1/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3

InChI_3D 1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1

AuxInfo 1/0/N:8,9,10,4,3,5,1,2,6,7,11,12,13/E:(1,2)/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s5;s3s6;s6;s6;s7;d1;d2;s2s7;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-2.4504,.51,0;;-2.4554,-.4956,0;-.5,.8716,0;-1.5056,.8716,0;-.9053,-.0567,0;-1.5056,-.866,0;.4404,1.062,0;.3659,-1.2594,0;-1.8291,-2.5858,0;-3.2728,1.0789,0;1,-.0014,0;-.5,-.866,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.5965,1.3633,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.7095,-.8962,0;.0223,-1.6226,0;.7291,-1.6031,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;

Duplicates ChEBI18130;ChEBI66896;ChEBI66953

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18130.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	UDJVKSCOEHSXBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.3072
PSA	43.37
MR	47.219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.12924
PM7_Total_Energy_ev	-2303.83576
PM7_Electronic_Energy_ev	-14029.73915
PM7_Dipole_Debye	5.34472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.388
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	197.83
PM7_COSMO_Volue_cubic_ang	222.62
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	10.388
PM7_Energy_Gap_ev	10.696
PM7_Global_Hardness_ev	5.348
PM7_Global_Softness_ev	0.1869857890800299
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.337
PM7_Electrophilicity_ev	2.3748691099476438
OPENEYE_Name	(1~{R},5~{R})-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione
SMILES	C1(=O)CC2(C(C1CC(=O)O2)(C)C)C
Canonical_SMILES	O=C1C[C@H]2C(=O)C[C@@](O1)(C2(C)C)C
InChI	1/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3
InChI_3D	1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1
AuxInfo	1/0/N:8,9,10,4,3,5,1,2,6,7,11,12,13/E:(1,2)/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s5;s3s6;s6;s6;s7;d1;d2;s2s7;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-2.4504,.51,0;;-2.4554,-.4956,0;-.5,.8716,0;-1.5056,.8716,0;-.9053,-.0567,0;-1.5056,-.866,0;.4404,1.062,0;.3659,-1.2594,0;-1.8291,-2.5858,0;-3.2728,1.0789,0;1,-.0014,0;-.5,-.866,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.5965,1.3633,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.7095,-.8962,0;.0223,-1.6226,0;.7291,-1.6031,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;
Duplicates	ChEBI18130;ChEBI66896;ChEBI66953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18130.sdf