CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194603_s0 (107776)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey RRKLJMXLXFEHEC-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 0.79

logP 1.7248

PSA 34.14

MR 45.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.48349

PM7_Total_Energy_ev -2007.85347

PM7_Electronic_Energy_ev -12011.28865

PM7_Dipole_Debye 0.00144

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.889

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 190.05

PM7_COSMO_Volue_cubic_ang 213.8

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 9.889

PM7_Energy_Gap_ev 10.472

PM7_Global_Hardness_ev 5.236

PM7_Global_Softness_ev 0.19098548510313215

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.309

PM7_Electrophilicity_ev 2.0674569327731094

OPENEYE_Name (3~{a}~{S},6~{a}~{R})-3~{a},6~{a}-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione

SMILES C1(=O)CCC2(C1(CCC2=O)C)C

Canonical_SMILES O=C1CC[C@]2([C@@]1(C)CCC2=O)C

InChI 1/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3

InChI_3D 1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10+

AuxInfo 1/0/N:9,10,3,4,5,6,2,1,7,8,12,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s2s5;s1s6s7;s7;s8;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:-.5952,-.8105,0;-2.4879,.8237,0;;-3.084,.0206,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;-1.5327,2.2551,0;-1.5634,-2.2448,0;-.291,-1.7631,0;-2.7873,1.7778,0;.3732,.3327,0;.3699,-.3364,0;-3.4589,-.3102,0;-3.4522,.3589,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-1.0327,2.253,0;-2.0327,2.2572,0;-1.5307,2.7551,0;-2.0634,-2.241,0;-1.0635,-2.2487,0;-1.5673,-2.7448,0;

Duplicates ChEBI194603_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194603_s0.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	RRKLJMXLXFEHEC-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	0.79
logP	1.7248
PSA	34.14
MR	45.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.48349
PM7_Total_Energy_ev	-2007.85347
PM7_Electronic_Energy_ev	-12011.28865
PM7_Dipole_Debye	0.00144
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.889
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	190.05
PM7_COSMO_Volue_cubic_ang	213.8
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	9.889
PM7_Energy_Gap_ev	10.472
PM7_Global_Hardness_ev	5.236
PM7_Global_Softness_ev	0.19098548510313215
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.309
PM7_Electrophilicity_ev	2.0674569327731094
OPENEYE_Name	(3~{a}~{S},6~{a}~{R})-3~{a},6~{a}-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
SMILES	C1(=O)CCC2(C1(CCC2=O)C)C
Canonical_SMILES	O=C1CC[C@]2([C@@]1(C)CCC2=O)C
InChI	1/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3
InChI_3D	1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10+
AuxInfo	1/0/N:9,10,3,4,5,6,2,1,7,8,12,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s2s5;s1s6s7;s7;s8;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:-.5952,-.8105,0;-2.4879,.8237,0;;-3.084,.0206,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;-1.5327,2.2551,0;-1.5634,-2.2448,0;-.291,-1.7631,0;-2.7873,1.7778,0;.3732,.3327,0;.3699,-.3364,0;-3.4589,-.3102,0;-3.4522,.3589,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-1.0327,2.253,0;-2.0327,2.2572,0;-1.5307,2.7551,0;-2.0634,-2.241,0;-1.0635,-2.2487,0;-1.5673,-2.7448,0;
Duplicates	ChEBI194603_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194603_s0.sdf