CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9213 (4170)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey CUFLINMPEWUGEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.4698

PSA 48.67

MR 95.692

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.39124

PM7_Total_Energy_ev -3907.27392

PM7_Electronic_Energy_ev -30904.08021

PM7_Dipole_Debye 4.35426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 335.02

PM7_COSMO_Volue_cubic_ang 387.1

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.4811580034529537

OPENEYE_Name 4,10,10,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),4,8(13),11,17-hexaen-6-one

SMILES c12c(c3c(c4c1oc(cc4=O)C)OC(C=C3)(C)C)OC(C=C2)(C)C

Canonical_SMILES Cc1cc(=O)c2c(o1)c1C=CC(Oc1c1c2OC(C)(C)C=C1)(C)C

InChI 1/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3

InChI_3D 1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3

AuxInfo 1/0/N:16,17,18,19,20,7,8,10,11,9,13,1,2,12,3,4,5,6,14,15,21,22,23,24/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;d7;d8;s3s9;d9;s10;s11;s13;s14;s14;s15;s15;d12;s5s13;s4s14;s6s15;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.749,-.0019,0;2.6161,-1.5133,0;3.4864,-.005,0;1.7461,-1.013,0;2.615,.4982,0;3.4901,-1.0124,0;.8762,.5038,0;2.6142,-2.5184,0;4.3544,1.5042,0;;3.4854,-3.0237,0;4.3555,.4981,0;3.4771,2.0051,0;.002,-1.0149,0;4.3602,-2.5166,0;3.4719,3.0051,0;-.5925,-2.6608,0;-1.7221,-.7148,0;6.083,-2.2091,0;4.9619,-4.1599,0;5.2221,-.0009,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3579,-1.5132,0;.877,1.0038,0;2.1807,-2.7676,0;4.7867,1.7555,0;-.433,.25,0;3.4853,-3.5237,0;2.972,3.0025,0;3.9719,3.0077,0;3.4694,3.5051,0;-.1222,-2.8307,0;-1.0627,-2.491,0;-.7623,-3.1311,0;-1.8078,-1.2074,0;-1.6364,-.2223,0;-2.2147,-.6291,0;5.9951,-1.7169,0;6.1708,-2.7013,0;6.5752,-2.1212,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;

Duplicates ChEBI9213

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9213.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	CUFLINMPEWUGEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.4698
PSA	48.67
MR	95.692
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.39124
PM7_Total_Energy_ev	-3907.27392
PM7_Electronic_Energy_ev	-30904.08021
PM7_Dipole_Debye	4.35426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	335.02
PM7_COSMO_Volue_cubic_ang	387.1
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.4811580034529537
OPENEYE_Name	4,10,10,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),4,8(13),11,17-hexaen-6-one
SMILES	c12c(c3c(c4c1oc(cc4=O)C)OC(C=C3)(C)C)OC(C=C2)(C)C
Canonical_SMILES	Cc1cc(=O)c2c(o1)c1C=CC(Oc1c1c2OC(C)(C)C=C1)(C)C
InChI	1/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3
InChI_3D	1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3
AuxInfo	1/0/N:16,17,18,19,20,7,8,10,11,9,13,1,2,12,3,4,5,6,14,15,21,22,23,24/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;d7;d8;s3s9;d9;s10;s11;s13;s14;s14;s15;s15;d12;s5s13;s4s14;s6s15;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.749,-.0019,0;2.6161,-1.5133,0;3.4864,-.005,0;1.7461,-1.013,0;2.615,.4982,0;3.4901,-1.0124,0;.8762,.5038,0;2.6142,-2.5184,0;4.3544,1.5042,0;;3.4854,-3.0237,0;4.3555,.4981,0;3.4771,2.0051,0;.002,-1.0149,0;4.3602,-2.5166,0;3.4719,3.0051,0;-.5925,-2.6608,0;-1.7221,-.7148,0;6.083,-2.2091,0;4.9619,-4.1599,0;5.2221,-.0009,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3579,-1.5132,0;.877,1.0038,0;2.1807,-2.7676,0;4.7867,1.7555,0;-.433,.25,0;3.4853,-3.5237,0;2.972,3.0025,0;3.9719,3.0077,0;3.4694,3.5051,0;-.1222,-2.8307,0;-1.0627,-2.491,0;-.7623,-3.1311,0;-1.8078,-1.2074,0;-1.6364,-.2223,0;-2.2147,-.6291,0;5.9951,-1.7169,0;6.1708,-2.7013,0;6.5752,-2.1212,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;
Duplicates	ChEBI9213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9213.sdf