CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15392 (4923)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey UDIUFGIXIGLRSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.5807

PSA 34.14

MR 45.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.90502

PM7_Total_Energy_ev -2008.08631

PM7_Electronic_Energy_ev -12030.32609

PM7_Dipole_Debye 3.49422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 190.58

PM7_COSMO_Volue_cubic_ang 214.19

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 10.57

PM7_Global_Hardness_ev 5.285

PM7_Global_Softness_ev 0.1892147587511826

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.32125

PM7_Electrophilicity_ev 2.2263198675496687

OPENEYE_Name (1~{R},4~{R})-1,7,7-trimethylnorbornane-2,5-dione

SMILES C1(=O)CC2(C(=O)CC1C2(C)C)C

Canonical_SMILES O=C1C[C@@]2(C([C@H]1CC2=O)(C)C)C

InChI 1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3

InChI_3D 1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1

AuxInfo 1/0/N:9,10,8,4,3,5,1,2,7,6,11,12/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s5s6;s6;s7;s7;d1;d2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.018,0;-1.7572,0,0;;-1.7572,1.018,0;-.8786,1.5322,0;-.8638,-.5038,0;-.4473,.4988,0;-.8565,-1.5038,0;.9395,1.5661,0;.9413,-.5662,0;.8675,1.5154,0;-2.6207,-.5044,0;.4923,.0875,0;.1724,-.4693,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8786,2.0322,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;1.2445,1.1699,0;.6346,1.9624,0;1.3358,1.8711,0;1.2456,-.1695,0;1.338,-.8705,0;.637,-.963,0;

Duplicates ChEBI15392;ChEBI36775;ChEBI36776

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15392.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	UDIUFGIXIGLRSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.5807
PSA	34.14
MR	45.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.90502
PM7_Total_Energy_ev	-2008.08631
PM7_Electronic_Energy_ev	-12030.32609
PM7_Dipole_Debye	3.49422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	190.58
PM7_COSMO_Volue_cubic_ang	214.19
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	10.57
PM7_Global_Hardness_ev	5.285
PM7_Global_Softness_ev	0.1892147587511826
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.32125
PM7_Electrophilicity_ev	2.2263198675496687
OPENEYE_Name	(1~{R},4~{R})-1,7,7-trimethylnorbornane-2,5-dione
SMILES	C1(=O)CC2(C(=O)CC1C2(C)C)C
Canonical_SMILES	O=C1C[C@@]2(C([C@H]1CC2=O)(C)C)C
InChI	1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3
InChI_3D	1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1
AuxInfo	1/0/N:9,10,8,4,3,5,1,2,7,6,11,12/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s5s6;s6;s7;s7;d1;d2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.018,0;-1.7572,0,0;;-1.7572,1.018,0;-.8786,1.5322,0;-.8638,-.5038,0;-.4473,.4988,0;-.8565,-1.5038,0;.9395,1.5661,0;.9413,-.5662,0;.8675,1.5154,0;-2.6207,-.5044,0;.4923,.0875,0;.1724,-.4693,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8786,2.0322,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;1.2445,1.1699,0;.6346,1.9624,0;1.3358,1.8711,0;1.2456,-.1695,0;1.338,-.8705,0;.637,-.963,0;
Duplicates	ChEBI15392;ChEBI36775;ChEBI36776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15392.sdf