CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4365 (1716)

Formula C₁₆H₂₄O₃

MW 264.36

InChIKey DEMNMQDWPCIOLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

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 2.46

logP 3.4474

PSA 43.37

MR 77.449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.73334

PM7_Total_Energy_ev -3175.68549

PM7_Electronic_Energy_ev -22062.53972

PM7_Dipole_Debye 2.57285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 321.02

PM7_COSMO_Volue_cubic_ang 353.3

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.408409065796082

OPENEYE_Name methyl (4~{R})-4-[(1~{R})-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate

SMILES C1=C(CCC(C1)C(C)CC(=O)C=C(C)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)C=C(C)C)C

InChI 1/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3

InChI_3D 1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1

AuxInfo 1/0/N:11,12,13,14,7,9,1,8,3,15,5,16,10,2,6,4,18,17,19/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;d3;s3;s1;s2;s8;s7s9;s5;s5;;;s6;s10s13s15;d4;d6;s4s14;s1;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;;1.3424,4.2972,0;0,-1,0;2.1072,4.9415,0;.402,4.6373,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;3.0475,4.6013,0;1.9316,5.9259,0;-1.7718,4.1135,0;-.866,-2.5,0;-.3627,3.9931,0;-1.1275,3.3488,0;.866,-1.5,0;.2265,5.6218,0;-.866,-1.5,0;-1.3001,.2469,0;1.4302,3.8049,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.8775,4.1311,0;3.2176,5.0715,0;3.5177,4.4312,0;2.4238,6.0137,0;1.4394,5.8381,0;1.8438,6.4182,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.5099,3.0266,0;

Duplicates ChEBI4365

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4365.sdf

Formula	C₁₆H₂₄O₃
MW	264.36
InChIKey	DEMNMQDWPCIOLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
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	2.46
logP	3.4474
PSA	43.37
MR	77.449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.73334
PM7_Total_Energy_ev	-3175.68549
PM7_Electronic_Energy_ev	-22062.53972
PM7_Dipole_Debye	2.57285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	321.02
PM7_COSMO_Volue_cubic_ang	353.3
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.408409065796082
OPENEYE_Name	methyl (4~{R})-4-[(1~{R})-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate
SMILES	C1=C(CCC(C1)C(C)CC(=O)C=C(C)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)C=C(C)C)C
InChI	1/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3
InChI_3D	1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1
AuxInfo	1/0/N:11,12,13,14,7,9,1,8,3,15,5,16,10,2,6,4,18,17,19/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;d3;s3;s1;s2;s8;s7s9;s5;s5;;;s6;s10s13s15;d4;d6;s4s14;s1;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;;1.3424,4.2972,0;0,-1,0;2.1072,4.9415,0;.402,4.6373,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;3.0475,4.6013,0;1.9316,5.9259,0;-1.7718,4.1135,0;-.866,-2.5,0;-.3627,3.9931,0;-1.1275,3.3488,0;.866,-1.5,0;.2265,5.6218,0;-.866,-1.5,0;-1.3001,.2469,0;1.4302,3.8049,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.8775,4.1311,0;3.2176,5.0715,0;3.5177,4.4312,0;2.4238,6.0137,0;1.4394,5.8381,0;1.8438,6.4182,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.5099,3.0266,0;
Duplicates	ChEBI4365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4365.sdf