CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5060_t1 (2126)

Formula C₃₆H₄₂O₁₂

MW 666.72

InChIKey ITZJGEQHKTVTOX-PIFMWGCTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 12

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.36

logP 4.8222

PSA 220.64

MR 176.267

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -604.38242

PM7_Total_Energy_ev -8538.18556

PM7_Electronic_Energy_ev -94966.57487

PM7_Dipole_Debye 5.9106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.972

PM7_LUMO_Energy_ev 4.311

PM7_COSMO_Area_square_ang 615.4

PM7_COSMO_Volue_cubic_ang 804.82

PM7_Electron_Affinity_ev -4.311

PM7_Ionization_Energy_ev 3.972

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev 0.1695

PM7_Electronigativity_ev -0.1695

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 0.0034685802245563203

OPENEYE_Name (6~{R})-2-butanoyl-6-[[3-butanoyl-5-[[(1~{R})-3-butanoyl-5,5-dimethyl-2-oxido-4,6-dioxo-cyclohex-2-en-1-yl]methyl]-2,4,6-trihydroxy-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)CC3C(=O)C(C(=O)C(=C3[O-])C(=O)CCC)(C)C)O)C(=O)CCC

Canonical_SMILES CCCC(=O)c1c(O)c(C[C@@H]2C(=C(C(=O)CCC)C(=O)C(C2=O)(C)C)O)c(c(c1O)C[C@@H]1C(=C(C(=O)CCC)C(=O)C(C1=O)(C)C)O)O

InChI 1/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h18-19,40-44H,8-15H2,1-7H3/p-2/fC36H42O12/h43-44h/q-2

InChI_3D 1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h18-19,40-44H,8-15H2,1-7H3/t18-,19-/m1/s1

AuxInfo 1/1/N:26,27,28,22,23,24,25,34,35,36,31,32,33,29,30,2,3,9,10,17,18,19,1,7,8,6,4,5,15,16,13,14,11,12,20,21,39,40,41,44,42,43,37,38,47,48,45,46/E:(2,3)(4,5,6,7)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(41,42)(43,44)(45,46)(47,48)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s7;s8;s9;s10;d7s9;d8s10;s1;s7;s8;s11s13;s12s14;s20;s20;s21;s21;;;;s2s9;s3s10;s17;s18;s19;s26s31;s27s32;s28s33;s15;s16;d17;d18;d19;s4;s5;s6;d11;d12;d13;d14;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;s44;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.883,3.4658,0;4.59,3.9768,0;-3.2531,2.8707,0;3.2531,2.8707,0;-5.2287,2.5274,0;3.9547,4.7491,0;-3.5922,1.9245,0;2.6078,3.6413,0;-3.8985,3.6413,0;4.2442,3.0384,0;0,-1,0;-5.525,4.2325,0;5.576,4.1436,0;-4.5833,1.7567,0;2.9636,4.5813,0;-6.1014,.8862,0;-4.2459,.8154,0;2.9791,6.3313,0;1.2436,4.9039,0;2.5981,-2.5,0;-4.4962,7.0505,0;6.6214,6.9556,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-5.1821,5.1718,0;5.9245,5.0809,0;1.7321,-2,0;-4.8391,6.1112,0;6.2729,6.0182,0;-3.5569,4.5812,0;4.8828,2.2689,0;-.866,-1.5,0;-6.51,4.0598,0;6.2135,3.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-6.2139,2.3562,0;4.3046,5.6859,0;-2.9502,1.1578,0;1.6218,3.4744,0;-2.9321,3.254,0;3.4218,2.4,0;-6.3501,1.32,0;-5.8527,.4525,0;-6.5352,.6375,0;-4.7166,.6467,0;-3.7752,.9841,0;-4.0772,.3447,0;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;-4.0265,6.8791,0;-4.9659,7.222,0;-4.3247,7.5202,0;6.1528,7.1298,0;7.0901,6.7813,0;6.7957,7.4242,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;-4.7124,5.0003,0;-5.6518,5.3433,0;5.4558,5.2552,0;6.3931,4.9067,0;1.4821,-2.433,0;1.9821,-1.567,0;-5.3088,6.2826,0;-4.3695,5.9397,0;6.7416,5.844,0;5.8043,6.1925,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI5060_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t1.sdf

Formula	C₃₆H₄₂O₁₂
MW	666.72
InChIKey	ITZJGEQHKTVTOX-PIFMWGCTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	12
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.36
logP	4.8222
PSA	220.64
MR	176.267
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-604.38242
PM7_Total_Energy_ev	-8538.18556
PM7_Electronic_Energy_ev	-94966.57487
PM7_Dipole_Debye	5.9106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.972
PM7_LUMO_Energy_ev	4.311
PM7_COSMO_Area_square_ang	615.4
PM7_COSMO_Volue_cubic_ang	804.82
PM7_Electron_Affinity_ev	-4.311
PM7_Ionization_Energy_ev	3.972
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	0.1695
PM7_Electronigativity_ev	-0.1695
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	0.0034685802245563203
OPENEYE_Name	(6~{R})-2-butanoyl-6-[[3-butanoyl-5-[[(1~{R})-3-butanoyl-5,5-dimethyl-2-oxido-4,6-dioxo-cyclohex-2-en-1-yl]methyl]-2,4,6-trihydroxy-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)CC3C(=O)C(C(=O)C(=C3[O-])C(=O)CCC)(C)C)O)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1c(O)c(C[C@@H]2C(=C(C(=O)CCC)C(=O)C(C2=O)(C)C)O)c(c(c1O)C[C@@H]1C(=C(C(=O)CCC)C(=O)C(C1=O)(C)C)O)O
InChI	1/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h18-19,40-44H,8-15H2,1-7H3/p-2/fC36H42O12/h43-44h/q-2
InChI_3D	1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h18-19,40-44H,8-15H2,1-7H3/t18-,19-/m1/s1
AuxInfo	1/1/N:26,27,28,22,23,24,25,34,35,36,31,32,33,29,30,2,3,9,10,17,18,19,1,7,8,6,4,5,15,16,13,14,11,12,20,21,39,40,41,44,42,43,37,38,47,48,45,46/E:(2,3)(4,5,6,7)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(41,42)(43,44)(45,46)(47,48)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s7;s8;s9;s10;d7s9;d8s10;s1;s7;s8;s11s13;s12s14;s20;s20;s21;s21;;;;s2s9;s3s10;s17;s18;s19;s26s31;s27s32;s28s33;s15;s16;d17;d18;d19;s4;s5;s6;d11;d12;d13;d14;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;s44;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.883,3.4658,0;4.59,3.9768,0;-3.2531,2.8707,0;3.2531,2.8707,0;-5.2287,2.5274,0;3.9547,4.7491,0;-3.5922,1.9245,0;2.6078,3.6413,0;-3.8985,3.6413,0;4.2442,3.0384,0;0,-1,0;-5.525,4.2325,0;5.576,4.1436,0;-4.5833,1.7567,0;2.9636,4.5813,0;-6.1014,.8862,0;-4.2459,.8154,0;2.9791,6.3313,0;1.2436,4.9039,0;2.5981,-2.5,0;-4.4962,7.0505,0;6.6214,6.9556,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-5.1821,5.1718,0;5.9245,5.0809,0;1.7321,-2,0;-4.8391,6.1112,0;6.2729,6.0182,0;-3.5569,4.5812,0;4.8828,2.2689,0;-.866,-1.5,0;-6.51,4.0598,0;6.2135,3.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-6.2139,2.3562,0;4.3046,5.6859,0;-2.9502,1.1578,0;1.6218,3.4744,0;-2.9321,3.254,0;3.4218,2.4,0;-6.3501,1.32,0;-5.8527,.4525,0;-6.5352,.6375,0;-4.7166,.6467,0;-3.7752,.9841,0;-4.0772,.3447,0;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;-4.0265,6.8791,0;-4.9659,7.222,0;-4.3247,7.5202,0;6.1528,7.1298,0;7.0901,6.7813,0;6.7957,7.4242,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;-4.7124,5.0003,0;-5.6518,5.3433,0;5.4558,5.2552,0;6.3931,4.9067,0;1.4821,-2.433,0;1.9821,-1.567,0;-5.3088,6.2826,0;-4.3695,5.9397,0;6.7416,5.844,0;5.8043,6.1925,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI5060_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t1.sdf