CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9961 (4568)

Formula C₂₀H₂₄O₄

MW 328.41

InChIKey CEKDWOBPPFOCDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

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 2.44

logP 3.5045

PSA 52.6

MR 92.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.02224

PM7_Total_Energy_ev -3960.7907

PM7_Electronic_Energy_ev -31562.26968

PM7_Dipole_Debye 6.09764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 350.88

PM7_COSMO_Volue_cubic_ang 413.94

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.619

PM7_Global_Hardness_ev 4.8095

PM7_Global_Softness_ev 0.20792182139515542

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.202375

PM7_Electrophilicity_ev 2.6454912412932736

OPENEYE_Name [(3~{a}~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-3,6,9-trimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoate

SMILES C1(=C)C(=O)OC2C1CCC(=C)C3C2C(=C)C(C3)OC(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C)C

InChI 1/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3

InChI_3D 1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

AuxInfo 1/0/N:19,20,6,5,7,11,12,8,13,9,3,1,4,14,15,17,10,16,18,2,22,21,24,23/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;;d8;s8;s3;s11;;s1s12;s3s13;s4s15;s4s13;s14s16;s9;s9;d2;d10;s2s18;s10s17;s5;s5;s6;s6;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;4.597,-3.5086,0;5.045,-2.6146,0;3.5987,-3.5677,0;;-.9097,-.4394,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;4.4947,-1.7796,0;6.0432,-2.5556,0;-2.7958,-3.4321,0;3.1507,-4.4617,0;-1.0396,-3.064,0;3.0485,-2.7327,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;4.8721,-3.9261,0;-.313,.3899,0;.3096,.3926,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;4.0772,-2.0547,0;4.9122,-1.5045,0;4.2196,-1.3621,0;6.0137,-2.0564,0;6.0727,-3.0547,0;6.5424,-2.526,0;

Duplicates ChEBI9961

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9961.sdf

Formula	C₂₀H₂₄O₄
MW	328.41
InChIKey	CEKDWOBPPFOCDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
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	2.44
logP	3.5045
PSA	52.6
MR	92.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.02224
PM7_Total_Energy_ev	-3960.7907
PM7_Electronic_Energy_ev	-31562.26968
PM7_Dipole_Debye	6.09764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	350.88
PM7_COSMO_Volue_cubic_ang	413.94
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.619
PM7_Global_Hardness_ev	4.8095
PM7_Global_Softness_ev	0.20792182139515542
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.202375
PM7_Electrophilicity_ev	2.6454912412932736
OPENEYE_Name	[(3~{a}~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-3,6,9-trimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoate
SMILES	C1(=C)C(=O)OC2C1CCC(=C)C3C2C(=C)C(C3)OC(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C)C
InChI	1/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3
InChI_3D	1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
AuxInfo	1/0/N:19,20,6,5,7,11,12,8,13,9,3,1,4,14,15,17,10,16,18,2,22,21,24,23/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;;d8;s8;s3;s11;;s1s12;s3s13;s4s15;s4s13;s14s16;s9;s9;d2;d10;s2s18;s10s17;s5;s5;s6;s6;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;4.597,-3.5086,0;5.045,-2.6146,0;3.5987,-3.5677,0;;-.9097,-.4394,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;4.4947,-1.7796,0;6.0432,-2.5556,0;-2.7958,-3.4321,0;3.1507,-4.4617,0;-1.0396,-3.064,0;3.0485,-2.7327,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;4.8721,-3.9261,0;-.313,.3899,0;.3096,.3926,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;4.0772,-2.0547,0;4.9122,-1.5045,0;4.2196,-1.3621,0;6.0137,-2.0564,0;6.0727,-3.0547,0;6.5424,-2.526,0;
Duplicates	ChEBI9961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9961.sdf