CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9646 (4423)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey LQUPQVIPBLTZNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.7768

PSA 52.6

MR 84.7735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.88905

PM7_Total_Energy_ev -3661.42766

PM7_Electronic_Energy_ev -27014.62313

PM7_Dipole_Debye 4.14062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 335.2

PM7_COSMO_Volue_cubic_ang 376.96

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.7704662664863036

OPENEYE_Name [(2~{S},3~{R})-5-acetyl-2-isopropenyl-2,3-dihydrobenzofuran-3-yl] (~{Z})-2-methylbut-2-enoate

SMILES c1cc2c(cc1C(=O)C)C(C(O2)C(=C)C)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1[C@@H](Oc2c1cc(cc2)C(=O)C)C(=C)C)/C

InChI 1/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3

InChI_3D 1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1

AuxInfo 1/0/N:15,7,18,17,16,8,1,2,3,11,10,9,4,5,6,14,13,12,19,20,21,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;w8;d7;s10;s5;s11s13;s8;s9;s10;s11;d9;d12;s6s14;s12s13;s1;s2;s3;s7;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;5.5373,1.3644,0;5.9413,-2.1876,0;-.8653,-.5013,0;5.0753,-2.6876,0;4.5862,1.6734,0;4.2093,-2.1876,0;2.6938,-.3125,0;3.2858,.5023,0;5.9414,-1.1876,0;-.8639,-1.5013,0;5.0752,-3.6876,0;4.3782,2.6515,0;-1.732,-.0025,0;3.3432,-2.6875,0;2.6938,1.3169,0;4.2093,-1.1876,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.9088,1.699,0;5.6413,.8754,0;6.3743,-2.4376,0;2.4904,-.7693,0;3.6574,.1677,0;6.4414,-1.1876,0;5.4414,-1.1876,0;5.9414,-.6876,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;4.5752,-3.6876,0;5.5752,-3.6876,0;5.0752,-4.1876,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;

Duplicates ChEBI9646

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9646.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	LQUPQVIPBLTZNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.7768
PSA	52.6
MR	84.7735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.88905
PM7_Total_Energy_ev	-3661.42766
PM7_Electronic_Energy_ev	-27014.62313
PM7_Dipole_Debye	4.14062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	335.2
PM7_COSMO_Volue_cubic_ang	376.96
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.7704662664863036
OPENEYE_Name	[(2~{S},3~{R})-5-acetyl-2-isopropenyl-2,3-dihydrobenzofuran-3-yl] (~{Z})-2-methylbut-2-enoate
SMILES	c1cc2c(cc1C(=O)C)C(C(O2)C(=C)C)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1[C@@H](Oc2c1cc(cc2)C(=O)C)C(=C)C)/C
InChI	1/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3
InChI_3D	1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1
AuxInfo	1/0/N:15,7,18,17,16,8,1,2,3,11,10,9,4,5,6,14,13,12,19,20,21,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;w8;d7;s10;s5;s11s13;s8;s9;s10;s11;d9;d12;s6s14;s12s13;s1;s2;s3;s7;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;5.5373,1.3644,0;5.9413,-2.1876,0;-.8653,-.5013,0;5.0753,-2.6876,0;4.5862,1.6734,0;4.2093,-2.1876,0;2.6938,-.3125,0;3.2858,.5023,0;5.9414,-1.1876,0;-.8639,-1.5013,0;5.0752,-3.6876,0;4.3782,2.6515,0;-1.732,-.0025,0;3.3432,-2.6875,0;2.6938,1.3169,0;4.2093,-1.1876,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.9088,1.699,0;5.6413,.8754,0;6.3743,-2.4376,0;2.4904,-.7693,0;3.6574,.1677,0;6.4414,-1.1876,0;5.4414,-1.1876,0;5.9414,-.6876,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;4.5752,-3.6876,0;5.5752,-3.6876,0;5.0752,-4.1876,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;
Duplicates	ChEBI9646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9646.sdf