CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2883_t1 (883)

Formula C₂₅H₃₁O₈

MW 459.52

InChIKey RIQZIHQRLWRILV-CORYAAMVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.9156

PSA 138.2

MR 123.728

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.14502

PM7_Total_Energy_ev -5854.66103

PM7_Electronic_Energy_ev -53547.94507

PM7_Dipole_Debye 15.00827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.075

PM7_LUMO_Energy_ev 1.629

PM7_COSMO_Area_square_ang 464.93

PM7_COSMO_Volue_cubic_ang 557.9

PM7_Electron_Affinity_ev -1.629

PM7_Ionization_Energy_ev 5.075

PM7_Energy_Gap_ev 6.704

PM7_Global_Hardness_ev 3.352

PM7_Global_Softness_ev 0.29832935560859186

PM7_Chemical_Potential_ev -1.723

PM7_Electronigativity_ev 1.723

PM7_Back_Donation_Energy_ev -0.838

PM7_Electrophilicity_ev 0.4428295047732697

OPENEYE_Name (6~{R})-2-butanoyl-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-4,4-dimethyl-3,5-dioxo-cyclohexen-1-olate

SMILES c1(c(c(c(c(c1O)CC2C(=O)C(C(=O)C(=C2[O-])C(=O)CCC)(C)C)O)C)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)C1=C(O)[C@@H](Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)C(=O)C(C1=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/h14,28-30H,7-11H2,1-6H3/p-1/fC25H31O8/h30h/q-1

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/h14,28-30H,7-11H2,1-6H3/t14-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8;d7s8;s1;s7;s9s10;s2;s14;s14;;;;s3s8;s12;s13;s18s22;s19s23;s11;d12;d13;s5;s6;d9;d10;s4s20;s8;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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.59,3.9768,0;3.2531,2.8707,0;3.9547,4.7491,0;2.6078,3.6413,0;4.2442,3.0384,0;0,-1,0;5.576,4.1436,0;2.9636,4.5813,0;-2.3856,2.3732,0;2.9791,6.3313,0;1.2436,4.9039,0;2.5981,-2.5,0;6.6214,6.9556,0;-2.5995,.495,0;1.735,2.0001,0;.866,-1.5,0;5.9245,5.0809,0;1.7321,-2,0;6.2729,6.0182,0;4.8828,2.2689,0;-.866,-1.5,0;6.2135,3.3732,0;1.7328,-.0038,0;0,3.0104,0;4.3046,5.6859,0;1.6218,3.4744,0;-1.7328,-.0038,0;3.4218,2.4,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.4791,6.3268,0;2.4791,6.3357,0;2.9835,6.8313,0;1.1514,4.4124,0;1.3357,5.3953,0;.7521,4.996,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;6.1528,7.1298,0;7.0901,6.7813,0;6.7957,7.4242,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;5.4558,5.2552,0;6.3931,4.9067,0;1.4821,-2.433,0;1.9821,-1.567,0;6.7416,5.844,0;5.8043,6.1925,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI2883_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t1.sdf

Formula	C₂₅H₃₁O₈
MW	459.52
InChIKey	RIQZIHQRLWRILV-CORYAAMVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.9156
PSA	138.2
MR	123.728
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.14502
PM7_Total_Energy_ev	-5854.66103
PM7_Electronic_Energy_ev	-53547.94507
PM7_Dipole_Debye	15.00827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.075
PM7_LUMO_Energy_ev	1.629
PM7_COSMO_Area_square_ang	464.93
PM7_COSMO_Volue_cubic_ang	557.9
PM7_Electron_Affinity_ev	-1.629
PM7_Ionization_Energy_ev	5.075
PM7_Energy_Gap_ev	6.704
PM7_Global_Hardness_ev	3.352
PM7_Global_Softness_ev	0.29832935560859186
PM7_Chemical_Potential_ev	-1.723
PM7_Electronigativity_ev	1.723
PM7_Back_Donation_Energy_ev	-0.838
PM7_Electrophilicity_ev	0.4428295047732697
OPENEYE_Name	(6~{R})-2-butanoyl-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-4,4-dimethyl-3,5-dioxo-cyclohexen-1-olate
SMILES	c1(c(c(c(c(c1O)CC2C(=O)C(C(=O)C(=C2[O-])C(=O)CCC)(C)C)O)C)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)C1=C(O)[C@@H](Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)C(=O)C(C1=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/h14,28-30H,7-11H2,1-6H3/p-1/fC25H31O8/h30h/q-1
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/h14,28-30H,7-11H2,1-6H3/t14-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8;d7s8;s1;s7;s9s10;s2;s14;s14;;;;s3s8;s12;s13;s18s22;s19s23;s11;d12;d13;s5;s6;d9;d10;s4s20;s8;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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.59,3.9768,0;3.2531,2.8707,0;3.9547,4.7491,0;2.6078,3.6413,0;4.2442,3.0384,0;0,-1,0;5.576,4.1436,0;2.9636,4.5813,0;-2.3856,2.3732,0;2.9791,6.3313,0;1.2436,4.9039,0;2.5981,-2.5,0;6.6214,6.9556,0;-2.5995,.495,0;1.735,2.0001,0;.866,-1.5,0;5.9245,5.0809,0;1.7321,-2,0;6.2729,6.0182,0;4.8828,2.2689,0;-.866,-1.5,0;6.2135,3.3732,0;1.7328,-.0038,0;0,3.0104,0;4.3046,5.6859,0;1.6218,3.4744,0;-1.7328,-.0038,0;3.4218,2.4,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.4791,6.3268,0;2.4791,6.3357,0;2.9835,6.8313,0;1.1514,4.4124,0;1.3357,5.3953,0;.7521,4.996,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;6.1528,7.1298,0;7.0901,6.7813,0;6.7957,7.4242,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;5.4558,5.2552,0;6.3931,4.9067,0;1.4821,-2.433,0;1.9821,-1.567,0;6.7416,5.844,0;5.8043,6.1925,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI2883_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2883_t1.sdf