CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2516 (633)

Formula C₃₆H₄₄O₁₂

MW 668.74

InChIKey PFWJPXGNICZIQB-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 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.11

logP 6.3898

PSA 211.28

MR 181.851

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.91752

PM7_Total_Energy_ev -8560.81955

PM7_Electronic_Energy_ev -99606.50239

PM7_Dipole_Debye 5.4794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 590.86

PM7_COSMO_Volue_cubic_ang 793.18

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.9070958620287146

OPENEYE_Name 1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-2,4,6-trihydroxy-phenyl]butan-1-one

SMILES c1(c(c(c(c(c1O)Cc2c(c(c(c(c2O)Cc3c(c(c(c(c3O)C)OC)C(=O)CCC)O)O)C(=O)CCC)O)O)C)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O

InChI 1/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3

InChI_3D 1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3

AuxInfo 1/0/N:26,24,25,22,23,27,28,36,34,35,33,31,32,29,30,4,5,6,7,8,9,21,19,20,3,1,2,16,17,18,14,15,12,13,10,11,39,37,38,44,45,46,42,43,40,41,47,48/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)(33,34)(35,36)(38,39)(40,41)(43,44)(45,46)(47,48)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1s4;d2s5;s1d6;s2d7;d3s8;s3d9;d4s6;d5s7;d8s9;s1;s2;s3;s4;s5;;;;;;s6s8;s7s9;s19;s20;s21;s24s31;s25s32;s26s33;d19;d20;d21;s12;s13;s14;s15;s16;s17;s18;s10s27;s11s28;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;s40;s41;s42;s43;s44;s45;s46;/rC:;2.6378,7.5026,0;4.3376,2.4873,0;-.8675,1.5027,0;4.3729,7.4923,0;.8675,1.5027,0;3.4965,5.9949,0;2.6025,2.4976,0;3.4788,3.995,0;-.8675,.4975,0;3.5054,8.0001,0;.8675,.4975,0;2.629,6.5026,0;3.47,1.9899,0;4.3464,3.4873,0;0,2.0104,0;4.3729,6.4872,0;2.6025,3.5027,0;0,-1,0;1.7747,8.0077,0;5.2006,1.9822,0;-2.3856,2.3732,0;5.891,8.3628,0;2.5981,-2.5,0;-.8321,6.5231,0;5.1829,-1.0178,0;-2.5995,.495,0;4.378,9.4962,0;1.735,2.0001,0;3.4877,4.995,0;.866,-1.5,0;.9058,7.5129,0;5.1947,.9822,0;1.7321,-2,0;.0368,7.018,0;5.1888,-.0178,0;-.866,-1.5,0;1.7806,9.0077,0;6.0696,2.4771,0;1.7328,-.0038,0;1.7593,6.009,0;3.4656,.9899,0;5.2161,3.9809,0;0,3.0104,0;5.236,5.9821,0;1.7394,4.0078,0;-1.7328,-.0038,0;3.5098,9,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.6423,8.7966,0;6.1397,7.9291,0;6.3248,8.6116,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;-1.0796,6.9576,0;-.5847,6.0886,0;-1.2666,6.2757,0;5.6829,-1.0207,0;4.683,-1.0148,0;5.18,-1.5178,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;4.13,9.9303,0;4.6261,9.0621,0;4.8122,9.7443,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9877,4.9994,0;3.9877,4.9905,0;1.116,-1.067,0;.616,-1.933,0;1.1532,7.0784,0;.6583,7.9473,0;4.6948,.9851,0;5.6947,.9792,0;1.4821,-2.433,0;1.9821,-1.567,0;.2843,6.5835,0;-.2106,7.4525,0;4.6889,-.0148,0;5.6888,-.0207,0;2.1662,.2456,0;1.7556,5.509,0;3.0315,.7418,0;5.2197,4.4809,0;-.433,3.2604,0;5.6704,6.2295,0;1.305,3.7604,0;

Duplicates ChEBI2516

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2516.sdf

Formula	C₃₆H₄₄O₁₂
MW	668.74
InChIKey	PFWJPXGNICZIQB-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	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.11
logP	6.3898
PSA	211.28
MR	181.851
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.91752
PM7_Total_Energy_ev	-8560.81955
PM7_Electronic_Energy_ev	-99606.50239
PM7_Dipole_Debye	5.4794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	590.86
PM7_COSMO_Volue_cubic_ang	793.18
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.9070958620287146
OPENEYE_Name	1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-2,4,6-trihydroxy-phenyl]butan-1-one
SMILES	c1(c(c(c(c(c1O)Cc2c(c(c(c(c2O)Cc3c(c(c(c(c3O)C)OC)C(=O)CCC)O)O)C(=O)CCC)O)O)C)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O
InChI	1/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3
InChI_3D	1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3
AuxInfo	1/0/N:26,24,25,22,23,27,28,36,34,35,33,31,32,29,30,4,5,6,7,8,9,21,19,20,3,1,2,16,17,18,14,15,12,13,10,11,39,37,38,44,45,46,42,43,40,41,47,48/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)(33,34)(35,36)(38,39)(40,41)(43,44)(45,46)(47,48)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1s4;d2s5;s1d6;s2d7;d3s8;s3d9;d4s6;d5s7;d8s9;s1;s2;s3;s4;s5;;;;;;s6s8;s7s9;s19;s20;s21;s24s31;s25s32;s26s33;d19;d20;d21;s12;s13;s14;s15;s16;s17;s18;s10s27;s11s28;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;s40;s41;s42;s43;s44;s45;s46;/rC:;2.6378,7.5026,0;4.3376,2.4873,0;-.8675,1.5027,0;4.3729,7.4923,0;.8675,1.5027,0;3.4965,5.9949,0;2.6025,2.4976,0;3.4788,3.995,0;-.8675,.4975,0;3.5054,8.0001,0;.8675,.4975,0;2.629,6.5026,0;3.47,1.9899,0;4.3464,3.4873,0;0,2.0104,0;4.3729,6.4872,0;2.6025,3.5027,0;0,-1,0;1.7747,8.0077,0;5.2006,1.9822,0;-2.3856,2.3732,0;5.891,8.3628,0;2.5981,-2.5,0;-.8321,6.5231,0;5.1829,-1.0178,0;-2.5995,.495,0;4.378,9.4962,0;1.735,2.0001,0;3.4877,4.995,0;.866,-1.5,0;.9058,7.5129,0;5.1947,.9822,0;1.7321,-2,0;.0368,7.018,0;5.1888,-.0178,0;-.866,-1.5,0;1.7806,9.0077,0;6.0696,2.4771,0;1.7328,-.0038,0;1.7593,6.009,0;3.4656,.9899,0;5.2161,3.9809,0;0,3.0104,0;5.236,5.9821,0;1.7394,4.0078,0;-1.7328,-.0038,0;3.5098,9,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.6423,8.7966,0;6.1397,7.9291,0;6.3248,8.6116,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;-1.0796,6.9576,0;-.5847,6.0886,0;-1.2666,6.2757,0;5.6829,-1.0207,0;4.683,-1.0148,0;5.18,-1.5178,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;4.13,9.9303,0;4.6261,9.0621,0;4.8122,9.7443,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9877,4.9994,0;3.9877,4.9905,0;1.116,-1.067,0;.616,-1.933,0;1.1532,7.0784,0;.6583,7.9473,0;4.6948,.9851,0;5.6947,.9792,0;1.4821,-2.433,0;1.9821,-1.567,0;.2843,6.5835,0;-.2106,7.4525,0;4.6889,-.0148,0;5.6888,-.0207,0;2.1662,.2456,0;1.7556,5.509,0;3.0315,.7418,0;5.2197,4.4809,0;-.433,3.2604,0;5.6704,6.2295,0;1.305,3.7604,0;
Duplicates	ChEBI2516
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2516.sdf