CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5440_t1 (2311)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey JOKGOBPEFOZSMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

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 2.09

logP 2.773

PSA 34.14

MR 65.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.01147

PM7_Total_Energy_ev -2580.44271

PM7_Electronic_Energy_ev -17670.12763

PM7_Dipole_Debye 5.13569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 258.56

PM7_COSMO_Volue_cubic_ang 293.17

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.6822331991411703

OPENEYE_Name (1~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-isopropenyl-1-methyl-decalin-2,3-dione

SMILES C1C2CCC(CC2C(C(=O)C1=O)C)C(=C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)[C@H](C)C(=O)C(=O)C2

InChI 1/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-12H,1,4-7H2,2-3H3

InChI_3D 1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-/m0/s1

AuxInfo 1/0/N:4,13,14,7,6,8,1,5,12,11,2,9,3,10,15,16/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d4;s2;s6;;s2s8;s3;s5s7s8;s9s10;s5;s12;d3;d10;s1;s1;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:.8679,-.4978,0;1.7371,0,0;;3.4294,3.4184,0;4.0722,2.6523,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;5.057,2.8259,0;-.2596,2.8519,0;-.8653,-.5012,0;-.8675,1.5032,0;1.1888,-.8813,0;.5468,-.8811,0;1.3044,.2505,0;3.6005,3.8882,0;2.937,3.3316,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;2.922,1.8959,0;2.1697,.7573,0;3.966,.9214,0;1.19,1.8959,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;.1228,3.174,0;-.642,2.5298,0;-.5817,3.2343,0;

Duplicates ChEBI5440_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t1.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	JOKGOBPEFOZSMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
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	2.09
logP	2.773
PSA	34.14
MR	65.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.01147
PM7_Total_Energy_ev	-2580.44271
PM7_Electronic_Energy_ev	-17670.12763
PM7_Dipole_Debye	5.13569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	258.56
PM7_COSMO_Volue_cubic_ang	293.17
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.6822331991411703
OPENEYE_Name	(1~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-isopropenyl-1-methyl-decalin-2,3-dione
SMILES	C1C2CCC(CC2C(C(=O)C1=O)C)C(=C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)[C@H](C)C(=O)C(=O)C2
InChI	1/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-12H,1,4-7H2,2-3H3
InChI_3D	1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-/m0/s1
AuxInfo	1/0/N:4,13,14,7,6,8,1,5,12,11,2,9,3,10,15,16/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d4;s2;s6;;s2s8;s3;s5s7s8;s9s10;s5;s12;d3;d10;s1;s1;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:.8679,-.4978,0;1.7371,0,0;;3.4294,3.4184,0;4.0722,2.6523,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;5.057,2.8259,0;-.2596,2.8519,0;-.8653,-.5012,0;-.8675,1.5032,0;1.1888,-.8813,0;.5468,-.8811,0;1.3044,.2505,0;3.6005,3.8882,0;2.937,3.3316,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;2.922,1.8959,0;2.1697,.7573,0;3.966,.9214,0;1.19,1.8959,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;.1228,3.174,0;-.642,2.5298,0;-.5817,3.2343,0;
Duplicates	ChEBI5440_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t1.sdf