CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3321 (1169)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey USEISAATSWUIGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.9697

PSA 66.9

MR 91.5268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.77946

PM7_Total_Energy_ev -4015.34585

PM7_Electronic_Energy_ev -34531.5058

PM7_Dipole_Debye 3.67358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 332.96

PM7_COSMO_Volue_cubic_ang 415.31

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -5.462

PM7_Electronigativity_ev 5.462

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 3.362651487826871

OPENEYE_Name (2~{S},7~{S},12~{S},14~{S})-12-(1-hydroxy-1-methyl-ethyl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.0^{2,7}.0^{12,14}]pentadec-1(10)-ene-9,15-dione

SMILES C12=C(C(=O)C3C(C1)(O3)C(C)(C)O)C4(CCCC(C4CC2=O)(C)C)C

Canonical_SMILES O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C[C@@]1(O[C@@H]1C2=O)C(O)(C)C)C

InChI 1/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3

InChI_3D 1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16+,19-,20-/m0/s1

AuxInfo 1/0/N:16,17,18,19,15,7,9,8,6,5,1,3,11,2,4,10,13,20,12,14,21,22,24,23/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s1;s3;;s7;s7;s4;s6;s2s8s11;s9s11;s5s10;s12;s13;s13;;;s14s18s19;d3;d4;s10s14;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:;-.5,.866,0;-.5,-.866,0;0,1.7321,0;1,0,0;-1.5,-.866,0;-3,1.7321,0;-2,1.7321,0;-3.5,.866,0;1,1.7321,0;-2,0,0;-1.5,.866,0;-3,0,0;1.5,.866,0;-2.5,.866,0;-2.6961,-1.7234,0;-4.6445,-.5985,0;3.5155,.857,0;3.8816,-.509,0;3.0155,-.009,0;0,-1.732,0;-.5,2.5981,0;2,1.732,0;2.5155,-.875,0;1.4698,-.171,0;.9132,-.4924,0;-1.4132,-1.3584,0;-1.9698,-1.037,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-2.0868,2.2245,0;-1.5302,1.9031,0;-3.883,.5446,0;-3.883,1.1874,0;1,2.2321,0;-1.5,0,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;-2.2037,-1.6366,0;-3.1885,-1.8102,0;-2.6093,-2.2158,0;-4.8155,-.1287,0;-4.4735,-1.0684,0;-5.1143,-.7695,0;3.9486,.607,0;3.0825,1.107,0;3.7655,1.2901,0;4.1316,-.076,0;3.6316,-.942,0;4.3146,-.759,0;2.7655,-1.308,0;

Duplicates ChEBI3321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3321.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	USEISAATSWUIGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.9697
PSA	66.9
MR	91.5268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.77946
PM7_Total_Energy_ev	-4015.34585
PM7_Electronic_Energy_ev	-34531.5058
PM7_Dipole_Debye	3.67358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	332.96
PM7_COSMO_Volue_cubic_ang	415.31
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-5.462
PM7_Electronigativity_ev	5.462
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	3.362651487826871
OPENEYE_Name	(2~{S},7~{S},12~{S},14~{S})-12-(1-hydroxy-1-methyl-ethyl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.0^{2,7}.0^{12,14}]pentadec-1(10)-ene-9,15-dione
SMILES	C12=C(C(=O)C3C(C1)(O3)C(C)(C)O)C4(CCCC(C4CC2=O)(C)C)C
Canonical_SMILES	O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C[C@@]1(O[C@@H]1C2=O)C(O)(C)C)C
InChI	1/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3
InChI_3D	1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16+,19-,20-/m0/s1
AuxInfo	1/0/N:16,17,18,19,15,7,9,8,6,5,1,3,11,2,4,10,13,20,12,14,21,22,24,23/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s1;s3;;s7;s7;s4;s6;s2s8s11;s9s11;s5s10;s12;s13;s13;;;s14s18s19;d3;d4;s10s14;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:;-.5,.866,0;-.5,-.866,0;0,1.7321,0;1,0,0;-1.5,-.866,0;-3,1.7321,0;-2,1.7321,0;-3.5,.866,0;1,1.7321,0;-2,0,0;-1.5,.866,0;-3,0,0;1.5,.866,0;-2.5,.866,0;-2.6961,-1.7234,0;-4.6445,-.5985,0;3.5155,.857,0;3.8816,-.509,0;3.0155,-.009,0;0,-1.732,0;-.5,2.5981,0;2,1.732,0;2.5155,-.875,0;1.4698,-.171,0;.9132,-.4924,0;-1.4132,-1.3584,0;-1.9698,-1.037,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-2.0868,2.2245,0;-1.5302,1.9031,0;-3.883,.5446,0;-3.883,1.1874,0;1,2.2321,0;-1.5,0,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;-2.2037,-1.6366,0;-3.1885,-1.8102,0;-2.6093,-2.2158,0;-4.8155,-.1287,0;-4.4735,-1.0684,0;-5.1143,-.7695,0;3.9486,.607,0;3.0825,1.107,0;3.7655,1.2901,0;4.1316,-.076,0;3.6316,-.942,0;4.3146,-.759,0;2.7655,-1.308,0;
Duplicates	ChEBI3321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3321.sdf