CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34607 (11107)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey VNQXSTWCDUXYEZ-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 1.44

logP 1.5807

PSA 34.14

MR 45.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.41165

PM7_Total_Energy_ev -2007.71673

PM7_Electronic_Energy_ev -12038.13044

PM7_Dipole_Debye 4.96458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 190.7

PM7_COSMO_Volue_cubic_ang 214.09

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.7806207865168537

OPENEYE_Name (1~{R},4~{S})-1,7,7-trimethylnorbornane-2,3-dione

SMILES C1(=O)C(=O)C2(CCC1C2(C)C)C

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

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

InChI_3D 1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1

AuxInfo 1/0/N:9,10,8,3,4,5,1,2,7,6,11,12/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;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;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.3452,1.1087,0;.9413,-.5662,0;.8671,-.4981,0;.8675,1.5154,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.0402,1.5049,0;.6501,.7125,0;.7414,1.4137,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;

Duplicates ChEBI34607;ChEBI36777;ChEBI36778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34607.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	VNQXSTWCDUXYEZ-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	1.44
logP	1.5807
PSA	34.14
MR	45.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.41165
PM7_Total_Energy_ev	-2007.71673
PM7_Electronic_Energy_ev	-12038.13044
PM7_Dipole_Debye	4.96458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	190.7
PM7_COSMO_Volue_cubic_ang	214.09
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.7806207865168537
OPENEYE_Name	(1~{R},4~{S})-1,7,7-trimethylnorbornane-2,3-dione
SMILES	C1(=O)C(=O)C2(CCC1C2(C)C)C
Canonical_SMILES	O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
InChI	1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
InChI_3D	1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
AuxInfo	1/0/N:9,10,8,3,4,5,1,2,7,6,11,12/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;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;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.3452,1.1087,0;.9413,-.5662,0;.8671,-.4981,0;.8675,1.5154,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.0402,1.5049,0;.6501,.7125,0;.7414,1.4137,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;
Duplicates	ChEBI34607;ChEBI36777;ChEBI36778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34607.sdf