CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6147 (2713)

Formula C₄₅H₄₄O₁₁

MW 760.84

InChIKey DKBPTKFKCCNXNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 17

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 3.2

logP 8.8387

PSA 209.12

MR 216.967

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.42041

PM7_Total_Energy_ev -9369.41289

PM7_Electronic_Energy_ev -118919.05861

PM7_Dipole_Debye 6.76327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 647.81

PM7_COSMO_Volue_cubic_ang 911.47

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.876620087869173

OPENEYE_Name 8-[(1~{S},5~{R},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-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(c(c5O)CC=C(C)C)O)c6ccc(cc6O)O)C)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C

InChI 1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3

InChI_3D 1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1

AuxInfo 1/0/N:40,41,42,43,39,30,31,6,4,44,45,3,1,2,5,35,25,8,7,9,33,34,29,18,17,13,15,10,12,28,37,36,19,22,20,23,21,38,14,11,24,32,27,26,16,50,49,51,54,52,55,53,56,47,46,48/E:(1,2)(3,4)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1;;s2;s3;;;d11s14;s4d7;s6d8;s5d15;s7d10;d9s11;s8d13;s9d14;d12s15;;s10;s11;d26s27;d25;;;s12;d30;d31;s29;s14s25;s13s35;s32s36s37;s29;s33;s33;s34;s34;s15s30;s28s31;d27;d32;s16s26;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s30;s31;s35;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s49;s50;s51;s52;s53;s54;s55;s56;/rC:4.9944,2.8801,0;-2.7307,3.3255,0;1.1302,7.3847,0;5.8616,3.3781,0;-3.597,3.8252,0;1.4756,8.3232,0;6.73,1.8759,0;3.1056,7.7287,0;;4.995,1.8749,0;1.736,-.0012,0;-1.8619,3.831,0;1.7758,6.6143,0;.868,1.5138,0;-2.7343,5.3307,0;1.7374,1.0057,0;6.7294,2.8811,0;2.46,8.4991,0;-3.6032,4.8252,0;5.8628,1.3677,0;.868,-.4978,0;2.7668,6.7823,0;0,1.0057,0;-1.8593,4.8362,0;1.857,3.0876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.4989,3.8545,0;-2.7468,7.3307,0;5.2055,-1.0082,0;-.9957,3.3313,0;-3.616,7.8252,0;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;-3.6222,8.8252,0;-4.4789,7.3198,0;6.0675,-2.5105,0;4.3354,-2.5059,0;-2.7406,6.3307,0;4.3408,-.5059,0;2.5998,-1.5032,0;-.9953,2.3313,0;2.6052,1.5109,0;7.5944,3.3829,0;2.8013,9.4391,0;-4.4716,5.3211,0;5.8634,.3677,0;.8675,-1.4978,0;3.4091,6.0159,0;-.8675,1.5031,0;-.9949,5.339,0;4.5616,3.1304,0;-2.7298,2.8255,0;.6376,7.2989,0;5.8612,3.8781,0;-4.0292,3.5738,0;1.1544,8.7064,0;7.1639,1.6275,0;3.5978,7.8166,0;-.4327,-.2506,0;2.028,2.6178,0;-2.3154,7.5834,0;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;-3.1222,8.8283,0;-4.1222,8.8221,0;-3.6254,9.3252,0;-4.7316,7.7513,0;-4.2262,6.8884,0;-4.9103,7.0671,0;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;-3.2406,6.3275,0;-2.2406,6.3338,0;4.5919,-.0736,0;4.0896,-.9383,0;8.0279,3.1338,0;3.2936,9.5263,0;-4.474,5.8211,0;6.2966,.118,0;1.3004,-1.748,0;3.9016,6.1024,0;-1.2998,1.2518,0;-.9965,5.839,0;

Duplicates ChEBI6147;ChEBI192103_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6147.sdf

Formula	C₄₅H₄₄O₁₁
MW	760.84
InChIKey	DKBPTKFKCCNXNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	17
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	3.2
logP	8.8387
PSA	209.12
MR	216.967
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.42041
PM7_Total_Energy_ev	-9369.41289
PM7_Electronic_Energy_ev	-118919.05861
PM7_Dipole_Debye	6.76327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	647.81
PM7_COSMO_Volue_cubic_ang	911.47
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.876620087869173
OPENEYE_Name	8-[(1~{S},5~{R},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-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(c(c5O)CC=C(C)C)O)c6ccc(cc6O)O)C)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C
InChI	1/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3
InChI_3D	1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1
AuxInfo	1/0/N:40,41,42,43,39,30,31,6,4,44,45,3,1,2,5,35,25,8,7,9,33,34,29,18,17,13,15,10,12,28,37,36,19,22,20,23,21,38,14,11,24,32,27,26,16,50,49,51,54,52,55,53,56,47,46,48/E:(1,2)(3,4)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1;;s2;s3;;;d11s14;s4d7;s6d8;s5d15;s7d10;d9s11;s8d13;s9d14;d12s15;;s10;s11;d26s27;d25;;;s12;d30;d31;s29;s14s25;s13s35;s32s36s37;s29;s33;s33;s34;s34;s15s30;s28s31;d27;d32;s16s26;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s30;s31;s35;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s49;s50;s51;s52;s53;s54;s55;s56;/rC:4.9944,2.8801,0;-2.7307,3.3255,0;1.1302,7.3847,0;5.8616,3.3781,0;-3.597,3.8252,0;1.4756,8.3232,0;6.73,1.8759,0;3.1056,7.7287,0;;4.995,1.8749,0;1.736,-.0012,0;-1.8619,3.831,0;1.7758,6.6143,0;.868,1.5138,0;-2.7343,5.3307,0;1.7374,1.0057,0;6.7294,2.8811,0;2.46,8.4991,0;-3.6032,4.8252,0;5.8628,1.3677,0;.868,-.4978,0;2.7668,6.7823,0;0,1.0057,0;-1.8593,4.8362,0;1.857,3.0876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.4989,3.8545,0;-2.7468,7.3307,0;5.2055,-1.0082,0;-.9957,3.3313,0;-3.616,7.8252,0;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;-3.6222,8.8252,0;-4.4789,7.3198,0;6.0675,-2.5105,0;4.3354,-2.5059,0;-2.7406,6.3307,0;4.3408,-.5059,0;2.5998,-1.5032,0;-.9953,2.3313,0;2.6052,1.5109,0;7.5944,3.3829,0;2.8013,9.4391,0;-4.4716,5.3211,0;5.8634,.3677,0;.8675,-1.4978,0;3.4091,6.0159,0;-.8675,1.5031,0;-.9949,5.339,0;4.5616,3.1304,0;-2.7298,2.8255,0;.6376,7.2989,0;5.8612,3.8781,0;-4.0292,3.5738,0;1.1544,8.7064,0;7.1639,1.6275,0;3.5978,7.8166,0;-.4327,-.2506,0;2.028,2.6178,0;-2.3154,7.5834,0;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;-3.1222,8.8283,0;-4.1222,8.8221,0;-3.6254,9.3252,0;-4.7316,7.7513,0;-4.2262,6.8884,0;-4.9103,7.0671,0;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;-3.2406,6.3275,0;-2.2406,6.3338,0;4.5919,-.0736,0;4.0896,-.9383,0;8.0279,3.1338,0;3.2936,9.5263,0;-4.474,5.8211,0;6.2966,.118,0;1.3004,-1.748,0;3.9016,6.1024,0;-1.2998,1.2518,0;-.9965,5.839,0;
Duplicates	ChEBI6147;ChEBI192103_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6147.sdf