CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5279 (2228)

Formula C₂₃H₂₄O₆

MW 396.44

InChIKey OJXQLGQIDIPMTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.786

PSA 111.13

MR 115.522

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.63006

PM7_Total_Energy_ev -4920.90938

PM7_Electronic_Energy_ev -41563.38772

PM7_Dipole_Debye 1.80563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 396.84

PM7_COSMO_Volue_cubic_ang 465.37

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.2414279550209204

OPENEYE_Name 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one

SMILES c1cc(c2c(c1O)c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C

InChI 1/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3

InChI_3D 1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3

AuxInfo 1/0/N:20,21,18,19,15,14,23,22,1,2,17,16,6,5,9,10,4,3,12,11,13,7,8,26,27,29,28,24,25/E:(1,2)(3,4)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s4;s1d4;s2d8;s3d6;d5s6;s3s4;;;d14;d15;s16;s16;s17;s17;s5s14;s6s15;d13;s7s8;s9;s10;s11;s12;s1;s2;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;/rC:;0,-1.0057,0;3.4735,.0022,0;1.7358,0,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3415,.5094,0;5.2158,-1.0053,0;2.6012,.5067,0;4.3401,-3.5068,0;6.9481,1.0016,0;3.4736,-4.0059,0;6.9488,2.0016,0;3.4726,-5.0059,0;2.6081,-3.505,0;7.8152,2.501,0;6.0831,2.5022,0;4.3412,-2.5068,0;6.0818,.5022,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;4.7729,-3.7572,0;7.381,.7513,0;3.9726,-5.0064,0;2.9726,-5.0054,0;3.4721,-5.5059,0;2.3576,-3.9378,0;2.8585,-3.0723,0;2.1753,-3.2546,0;8.0649,2.0678,0;7.5655,2.9342,0;8.2484,2.7507,0;6.3334,2.9351,0;5.8328,2.0694,0;5.6503,2.7525,0;4.8412,-2.5073,0;3.8412,-2.5063,0;6.3315,.069,0;5.8321,.9354,0;.4349,1.7579,0;1.3005,-2.7534,0;3.9063,1.7586,0;6.5146,-1.2566,0;

Duplicates ChEBI5279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5279.sdf

Formula	C₂₃H₂₄O₆
MW	396.44
InChIKey	OJXQLGQIDIPMTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.786
PSA	111.13
MR	115.522
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.63006
PM7_Total_Energy_ev	-4920.90938
PM7_Electronic_Energy_ev	-41563.38772
PM7_Dipole_Debye	1.80563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	396.84
PM7_COSMO_Volue_cubic_ang	465.37
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.2414279550209204
OPENEYE_Name	1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1cc(c2c(c1O)c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C
InChI	1/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
InChI_3D	1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
AuxInfo	1/0/N:20,21,18,19,15,14,23,22,1,2,17,16,6,5,9,10,4,3,12,11,13,7,8,26,27,29,28,24,25/E:(1,2)(3,4)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s4;s1d4;s2d8;s3d6;d5s6;s3s4;;;d14;d15;s16;s16;s17;s17;s5s14;s6s15;d13;s7s8;s9;s10;s11;s12;s1;s2;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;/rC:;0,-1.0057,0;3.4735,.0022,0;1.7358,0,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3415,.5094,0;5.2158,-1.0053,0;2.6012,.5067,0;4.3401,-3.5068,0;6.9481,1.0016,0;3.4736,-4.0059,0;6.9488,2.0016,0;3.4726,-5.0059,0;2.6081,-3.505,0;7.8152,2.501,0;6.0831,2.5022,0;4.3412,-2.5068,0;6.0818,.5022,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;4.7729,-3.7572,0;7.381,.7513,0;3.9726,-5.0064,0;2.9726,-5.0054,0;3.4721,-5.5059,0;2.3576,-3.9378,0;2.8585,-3.0723,0;2.1753,-3.2546,0;8.0649,2.0678,0;7.5655,2.9342,0;8.2484,2.7507,0;6.3334,2.9351,0;5.8328,2.0694,0;5.6503,2.7525,0;4.8412,-2.5073,0;3.8412,-2.5063,0;6.3315,.069,0;5.8321,.9354,0;.4349,1.7579,0;1.3005,-2.7534,0;3.9063,1.7586,0;6.5146,-1.2566,0;
Duplicates	ChEBI5279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5279.sdf