CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6146 (2712)

Formula C₄₀H₃₆O₁₁

MW 692.72

InChIKey APPXYONGBIXGRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.02

logP 7.33

PSA 209.12

MR 193.247

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.74564

PM7_Total_Energy_ev -8647.21814

PM7_Electronic_Energy_ev -102898.92746

PM7_Dipole_Debye 5.3506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 572.3

PM7_COSMO_Volue_cubic_ang 812.23

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.910173991354467

OPENEYE_Name 8-[(1~{S},5~{R},6~{S})-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(cc(c1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4C=C(CC(C4C(=O)c5ccc(cc5O)O)c6ccc(cc6O)O)C)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C

InChI 1/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3

InChI_3D 1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1

AuxInfo 1/0/N:38,39,37,30,6,5,4,40,3,2,1,33,25,9,8,7,10,32,29,19,18,17,14,13,11,28,35,34,23,22,20,24,21,36,15,12,31,27,26,16,46,45,44,50,49,47,51,48,42,41,43/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1;;s2;s3;;d12s15;s4d7;s5d8;s6d9;s7d11;d10s12;s8d13;s9d14;s10d15;;s11;s12;d26s27;d25;;s13;d30;s29;s15s25;s14s33;s31s34s35;s29;s32;s32;s28s30;d27;d31;s16s26;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s30;s33;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.9944,2.8801,0;-1.8593,4.8362,0;2.7669,6.7823,0;5.8616,3.3781,0;-2.7255,5.336,0;3.1123,7.7208,0;6.73,1.8759,0;-3.5969,3.8355,0;1.4857,8.3248,0;;4.995,1.8749,0;1.736,-.0012,0;-1.8619,3.831,0;1.7758,6.6143,0;.868,1.5138,0;1.7374,1.0057,0;6.7294,2.8811,0;-3.5943,4.8407,0;2.4768,8.4929,0;5.8628,1.3677,0;.868,-.4978,0;-2.7307,3.3256,0;1.1302,7.3847,0;0,1.0057,0;1.857,3.0876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.4989,3.8545,0;5.2055,-1.0082,0;-.9957,3.3313,0;5.2028,-2.0082,0;2.1611,4.7958,0;.8674,3.2638,0;1.1714,4.972,0;.5196,4.2068,0;3.4834,3.6793,0;6.0675,-2.5105,0;4.3354,-2.5059,0;4.3408,-.5059,0;2.5998,-1.5032,0;-.9953,2.3313,0;2.6052,1.5109,0;7.5944,3.3829,0;-4.4583,5.3442,0;2.8263,9.4298,0;5.8634,.3677,0;.8675,-1.4978,0;-2.7333,2.3256,0;.1443,7.2174,0;-.8675,1.5031,0;4.5616,3.1304,0;-1.426,5.0857,0;3.0863,6.3977,0;5.8612,3.8781,0;-2.7242,5.836,0;3.6053,7.8044,0;7.1639,1.6275,0;-4.0313,3.5879,0;1.168,8.7109,0;-.4327,-.2506,0;2.028,2.6178,0;5.6391,-.7594,0;2.1624,5.2958,0;2.6538,4.8809,0;.3752,3.1758,0;.7398,5.2244,0;.1995,4.591,0;3.571,4.1716,0;3.3958,3.187,0;3.9756,3.5917,0;6.3186,-2.0782,0;5.8163,-2.9429,0;6.4998,-2.7617,0;4.0866,-2.0722,0;4.5843,-2.9396,0;3.9018,-2.7547,0;4.5919,-.0736,0;4.0896,-.9383,0;8.0279,3.1338,0;-4.8923,5.096,0;2.508,9.8154,0;6.2966,.118,0;1.3004,-1.748,0;-3.167,2.0767,0;-.1746,7.6026,0;-1.2998,1.2518,0;

Duplicates ChEBI6146;ChEBI185608_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6146.sdf

Formula	C₄₀H₃₆O₁₁
MW	692.72
InChIKey	APPXYONGBIXGRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.02
logP	7.33
PSA	209.12
MR	193.247
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.74564
PM7_Total_Energy_ev	-8647.21814
PM7_Electronic_Energy_ev	-102898.92746
PM7_Dipole_Debye	5.3506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	572.3
PM7_COSMO_Volue_cubic_ang	812.23
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.910173991354467
OPENEYE_Name	8-[(1~{S},5~{R},6~{S})-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(cc(c1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4C=C(CC(C4C(=O)c5ccc(cc5O)O)c6ccc(cc6O)O)C)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C
InChI	1/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3
InChI_3D	1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1
AuxInfo	1/0/N:38,39,37,30,6,5,4,40,3,2,1,33,25,9,8,7,10,32,29,19,18,17,14,13,11,28,35,34,23,22,20,24,21,36,15,12,31,27,26,16,46,45,44,50,49,47,51,48,42,41,43/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1;;s2;s3;;d12s15;s4d7;s5d8;s6d9;s7d11;d10s12;s8d13;s9d14;s10d15;;s11;s12;d26s27;d25;;s13;d30;s29;s15s25;s14s33;s31s34s35;s29;s32;s32;s28s30;d27;d31;s16s26;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s30;s33;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.9944,2.8801,0;-1.8593,4.8362,0;2.7669,6.7823,0;5.8616,3.3781,0;-2.7255,5.336,0;3.1123,7.7208,0;6.73,1.8759,0;-3.5969,3.8355,0;1.4857,8.3248,0;;4.995,1.8749,0;1.736,-.0012,0;-1.8619,3.831,0;1.7758,6.6143,0;.868,1.5138,0;1.7374,1.0057,0;6.7294,2.8811,0;-3.5943,4.8407,0;2.4768,8.4929,0;5.8628,1.3677,0;.868,-.4978,0;-2.7307,3.3256,0;1.1302,7.3847,0;0,1.0057,0;1.857,3.0876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.4989,3.8545,0;5.2055,-1.0082,0;-.9957,3.3313,0;5.2028,-2.0082,0;2.1611,4.7958,0;.8674,3.2638,0;1.1714,4.972,0;.5196,4.2068,0;3.4834,3.6793,0;6.0675,-2.5105,0;4.3354,-2.5059,0;4.3408,-.5059,0;2.5998,-1.5032,0;-.9953,2.3313,0;2.6052,1.5109,0;7.5944,3.3829,0;-4.4583,5.3442,0;2.8263,9.4298,0;5.8634,.3677,0;.8675,-1.4978,0;-2.7333,2.3256,0;.1443,7.2174,0;-.8675,1.5031,0;4.5616,3.1304,0;-1.426,5.0857,0;3.0863,6.3977,0;5.8612,3.8781,0;-2.7242,5.836,0;3.6053,7.8044,0;7.1639,1.6275,0;-4.0313,3.5879,0;1.168,8.7109,0;-.4327,-.2506,0;2.028,2.6178,0;5.6391,-.7594,0;2.1624,5.2958,0;2.6538,4.8809,0;.3752,3.1758,0;.7398,5.2244,0;.1995,4.591,0;3.571,4.1716,0;3.3958,3.187,0;3.9756,3.5917,0;6.3186,-2.0782,0;5.8163,-2.9429,0;6.4998,-2.7617,0;4.0866,-2.0722,0;4.5843,-2.9396,0;3.9018,-2.7547,0;4.5919,-.0736,0;4.0896,-.9383,0;8.0279,3.1338,0;-4.8923,5.096,0;2.508,9.8154,0;6.2966,.118,0;1.3004,-1.748,0;-3.167,2.0767,0;-.1746,7.6026,0;-1.2998,1.2518,0;
Duplicates	ChEBI6146;ChEBI185608_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6146.sdf