CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5060_t0 (2125)

Formula C₃₆H₄₄O₁₂

MW 668.74

InChIKey CBJLTLWLKQTVHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.93

logP 6.0758

PSA 226.96

MR 178.063

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -499.48811

PM7_Total_Energy_ev -8560.19068

PM7_Electronic_Energy_ev -102121.42338

PM7_Dipole_Debye 9.67773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 565.59

PM7_COSMO_Volue_cubic_ang 818.54

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.1148275654814626

OPENEYE_Name 2-butanoyl-6-[[3-butanoyl-5-[(5-butanoyl-2,4-dihydroxy-3,3-dimethyl-6-oxo-cyclohexa-1,4-dien-1-yl)methyl]-2,4,6-trihydroxy-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)CC3=C(C(C(=C(C3=O)C(=O)CCC)O)(C)C)O)O)C(=O)CCC

Canonical_SMILES CCCC(=O)c1c(O)c(CC2=C(O)C(C(=C(C2=O)C(=O)CCC)O)(C)C)c(c(c1O)CC1=C(O)C(C(=C(C1=O)C(=O)CCC)O)(C)C)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/h40-42,45-48H,8-15H2,1-7H3

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/h40-42,45-48H,8-15H2,1-7H3

AuxInfo 1/0/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)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;d7;d8;d9;d10;s7s9;s8s10;s1;s7;s8;s11s13;s12s14;s20;s20;s21;s21;;;;s2s9;s3s10;s17;s18;s19;s26s31;s27s32;s28s33;d15;d16;d17;d18;d19;s4;s5;s6;s11;s12;s13;s14;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;s45;s46;s47;s48;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3376,2.4873,0;3.47,4.0003,0;-2.6025,2.4976,0;2.6025,2.4976,0;-4.3464,3.4873,0;4.3375,3.5028,0;-2.6025,3.5027,0;3.47,1.9899,0;-3.47,1.9899,0;2.6025,3.5028,0;0,-1,0;-5.2007,1.9822,0;3.47,5.0003,0;-3.4788,3.995,0;4.3375,2.4976,0;-2.3672,5.3466,0;-4.1276,4.756,0;4.9425,.8555,0;5.322,2.6732,0;2.5981,-2.5,0;-7.8075,3.4668,0;6.0681,6.5003,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-6.0696,2.4771,0;4.336,5.5003,0;1.7321,-2,0;-6.9386,2.9719,0;5.202,6.0003,0;-3.4656,.9899,0;1.7372,4.004,0;-.866,-1.5,0;-5.1948,.9822,0;2.604,5.5003,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-5.8683,4.3511,0;5.8518,4.38,0;-1.7394,4.0078,0;3.47,.9899,0;-1.981,5.029,0;-2.7534,5.6642,0;-2.0496,5.7327,0;-3.7472,5.0804,0;-4.5081,4.4316,0;-4.452,5.1364,0;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;-7.5601,3.9013,0;-8.055,3.0323,0;-8.242,3.7143,0;6.3181,6.0673,0;5.8181,6.9333,0;6.5011,6.7503,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.9837,1.5664,0;1.4863,2.4339,0;1.116,-1.067,0;.616,-1.933,0;-5.8222,2.9115,0;-6.3171,2.0426,0;4.586,5.0673,0;4.086,5.9333,0;1.4821,-2.433,0;1.9821,-1.567,0;-7.186,2.5375,0;-6.6911,3.4064,0;4.952,6.4333,0;5.452,5.5673,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;-5.872,4.8511,0;6.2851,4.1306,0;-1.305,3.7604,0;3.037,.7399,0;

Duplicates ChEBI5060_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t0.sdf

Formula	C₃₆H₄₄O₁₂
MW	668.74
InChIKey	CBJLTLWLKQTVHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.93
logP	6.0758
PSA	226.96
MR	178.063
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-499.48811
PM7_Total_Energy_ev	-8560.19068
PM7_Electronic_Energy_ev	-102121.42338
PM7_Dipole_Debye	9.67773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	565.59
PM7_COSMO_Volue_cubic_ang	818.54
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.1148275654814626
OPENEYE_Name	2-butanoyl-6-[[3-butanoyl-5-[(5-butanoyl-2,4-dihydroxy-3,3-dimethyl-6-oxo-cyclohexa-1,4-dien-1-yl)methyl]-2,4,6-trihydroxy-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)CC3=C(C(C(=C(C3=O)C(=O)CCC)O)(C)C)O)O)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1c(O)c(CC2=C(O)C(C(=C(C2=O)C(=O)CCC)O)(C)C)c(c(c1O)CC1=C(O)C(C(=C(C1=O)C(=O)CCC)O)(C)C)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/h40-42,45-48H,8-15H2,1-7H3
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/h40-42,45-48H,8-15H2,1-7H3
AuxInfo	1/0/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)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;d7;d8;d9;d10;s7s9;s8s10;s1;s7;s8;s11s13;s12s14;s20;s20;s21;s21;;;;s2s9;s3s10;s17;s18;s19;s26s31;s27s32;s28s33;d15;d16;d17;d18;d19;s4;s5;s6;s11;s12;s13;s14;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;s45;s46;s47;s48;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3376,2.4873,0;3.47,4.0003,0;-2.6025,2.4976,0;2.6025,2.4976,0;-4.3464,3.4873,0;4.3375,3.5028,0;-2.6025,3.5027,0;3.47,1.9899,0;-3.47,1.9899,0;2.6025,3.5028,0;0,-1,0;-5.2007,1.9822,0;3.47,5.0003,0;-3.4788,3.995,0;4.3375,2.4976,0;-2.3672,5.3466,0;-4.1276,4.756,0;4.9425,.8555,0;5.322,2.6732,0;2.5981,-2.5,0;-7.8075,3.4668,0;6.0681,6.5003,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-6.0696,2.4771,0;4.336,5.5003,0;1.7321,-2,0;-6.9386,2.9719,0;5.202,6.0003,0;-3.4656,.9899,0;1.7372,4.004,0;-.866,-1.5,0;-5.1948,.9822,0;2.604,5.5003,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-5.8683,4.3511,0;5.8518,4.38,0;-1.7394,4.0078,0;3.47,.9899,0;-1.981,5.029,0;-2.7534,5.6642,0;-2.0496,5.7327,0;-3.7472,5.0804,0;-4.5081,4.4316,0;-4.452,5.1364,0;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;-7.5601,3.9013,0;-8.055,3.0323,0;-8.242,3.7143,0;6.3181,6.0673,0;5.8181,6.9333,0;6.5011,6.7503,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.9837,1.5664,0;1.4863,2.4339,0;1.116,-1.067,0;.616,-1.933,0;-5.8222,2.9115,0;-6.3171,2.0426,0;4.586,5.0673,0;4.086,5.9333,0;1.4821,-2.433,0;1.9821,-1.567,0;-7.186,2.5375,0;-6.6911,3.4064,0;4.952,6.4333,0;5.452,5.5673,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;-5.872,4.8511,0;6.2851,4.1306,0;-1.305,3.7604,0;3.037,.7399,0;
Duplicates	ChEBI5060_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5060_t0.sdf