CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2883_t0 (882)

Formula C₂₅H₃₂O₈

MW 460.52

InChIKey DCEHSZHMKGBNHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 4.5424

PSA 141.36

MR 124.626

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.27212

PM7_Total_Energy_ev -5865.45572

PM7_Electronic_Energy_ev -54660.76027

PM7_Dipole_Debye 8.53184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 461.33

PM7_COSMO_Volue_cubic_ang 553.67

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.9383466350301983

OPENEYE_Name 2-butanoyl-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one

SMILES c1(c(c(c(c(c1O)CC2=C(C(C(=C(C2=O)C(=O)CCC)O)(C)C)O)O)C)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O)(C)C

InChI 1/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3

InChI_3D 1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3

AuxInfo 1/0/N:18,19,15,16,17,20,24,25,22,23,21,2,3,8,12,13,1,7,6,5,11,4,10,9,14,27,28,30,29,26,32,31,33/E:(4,5)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7s8;s1;s7;s9s10;s2;s14;s14;;;;s3s8;s12;s13;s18s22;s19s23;d11;d12;d13;s5;s6;s9;s10;s4s20;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;3.47,4.0003,0;2.6025,2.4976,0;4.3375,3.5028,0;3.47,1.9899,0;2.6025,3.5028,0;0,-1,0;3.47,5.0003,0;4.3375,2.4976,0;-2.3856,2.3732,0;4.9425,.8555,0;5.322,2.6732,0;2.5981,-2.5,0;6.0681,6.5003,0;-2.5995,.495,0;1.735,2.0001,0;.866,-1.5,0;4.336,5.5003,0;1.7321,-2,0;5.202,6.0003,0;1.7372,4.004,0;-.866,-1.5,0;2.604,5.5003,0;1.7328,-.0038,0;0,3.0104,0;5.8518,4.38,0;3.47,.9899,0;-1.7328,-.0038,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.4117,1.0283,0;4.4733,.6826,0;5.1153,.3863,0;5.4097,2.1809,0;5.2342,3.1654,0;5.8142,2.761,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;6.3181,6.0673,0;5.8181,6.9333,0;6.5011,6.7503,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;1.9837,1.5664,0;1.4863,2.4339,0;1.116,-1.067,0;.616,-1.933,0;4.586,5.0673,0;4.086,5.9333,0;1.4821,-2.433,0;1.9821,-1.567,0;4.952,6.4333,0;5.452,5.5673,0;2.1662,.2456,0;-.433,3.2604,0;6.2851,4.1306,0;3.037,.7399,0;

Duplicates ChEBI2883_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t0.sdf

Formula	C₂₅H₃₂O₈
MW	460.52
InChIKey	DCEHSZHMKGBNHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	4.5424
PSA	141.36
MR	124.626
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.27212
PM7_Total_Energy_ev	-5865.45572
PM7_Electronic_Energy_ev	-54660.76027
PM7_Dipole_Debye	8.53184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	461.33
PM7_COSMO_Volue_cubic_ang	553.67
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.9383466350301983
OPENEYE_Name	2-butanoyl-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one
SMILES	c1(c(c(c(c(c1O)CC2=C(C(C(=C(C2=O)C(=O)CCC)O)(C)C)O)O)C)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O)(C)C
InChI	1/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3
InChI_3D	1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3
AuxInfo	1/0/N:18,19,15,16,17,20,24,25,22,23,21,2,3,8,12,13,1,7,6,5,11,4,10,9,14,27,28,30,29,26,32,31,33/E:(4,5)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7s8;s1;s7;s9s10;s2;s14;s14;;;;s3s8;s12;s13;s18s22;s19s23;d11;d12;d13;s5;s6;s9;s10;s4s20;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;3.47,4.0003,0;2.6025,2.4976,0;4.3375,3.5028,0;3.47,1.9899,0;2.6025,3.5028,0;0,-1,0;3.47,5.0003,0;4.3375,2.4976,0;-2.3856,2.3732,0;4.9425,.8555,0;5.322,2.6732,0;2.5981,-2.5,0;6.0681,6.5003,0;-2.5995,.495,0;1.735,2.0001,0;.866,-1.5,0;4.336,5.5003,0;1.7321,-2,0;5.202,6.0003,0;1.7372,4.004,0;-.866,-1.5,0;2.604,5.5003,0;1.7328,-.0038,0;0,3.0104,0;5.8518,4.38,0;3.47,.9899,0;-1.7328,-.0038,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.4117,1.0283,0;4.4733,.6826,0;5.1153,.3863,0;5.4097,2.1809,0;5.2342,3.1654,0;5.8142,2.761,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;6.3181,6.0673,0;5.8181,6.9333,0;6.5011,6.7503,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;1.9837,1.5664,0;1.4863,2.4339,0;1.116,-1.067,0;.616,-1.933,0;4.586,5.0673,0;4.086,5.9333,0;1.4821,-2.433,0;1.9821,-1.567,0;4.952,6.4333,0;5.452,5.5673,0;2.1662,.2456,0;-.433,3.2604,0;6.2851,4.1306,0;3.037,.7399,0;
Duplicates	ChEBI2883_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t0.sdf