CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9020_s0 (4054)

Formula C₄₀H₃₆O₁₂

MW 708.72

InChIKey XETHJOZXBVWLLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 94

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.44

logP 6.2502

PSA 214.44

MR 189.3

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.22779

PM7_Total_Energy_ev -8941.57632

PM7_Electronic_Energy_ev -107244.1794

PM7_Dipole_Debye 7.09885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 557.43

PM7_COSMO_Volue_cubic_ang 807.73

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.8558535643070786

OPENEYE_Name (5~{a}~{S},10~{a}~{R})-2-[(1~{S},5~{S},6~{R})-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-1,3,8,10~{a}-tetrahydroxy-5~{a}-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

SMILES c1cc(cc(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4c(cc5c(c4O)C(=O)C6(C(O5)(c7ccc(cc7O6)O)CC=C(C)C)O)O)O)O

Canonical_SMILES CC(=CC[C@]12Oc3cc(O)c(c(c3C(=O)[C@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C

InChI 1/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3

InChI_3D 1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1

AuxInfo 1/0/N:38,39,37,6,4,5,3,1,2,28,40,31,25,10,9,8,7,30,27,20,19,18,14,12,33,32,13,23,22,21,17,16,34,15,11,29,24,26,35,36,47,46,45,50,49,48,42,51,41,52,43,44/E:(1,2)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;s1;s2;s3;;d7s11;s8d13;s5d8;s4d9;s6d10;s7d15;s9d12;s10d14;d11s15;;s11;d25;;s12;d28;s27;s15s25;s14s31;s29s32s33;s13;s26s35;s27;s30;s30;s28s35;d26;d29;s16s35;s17s36;s18;s19;s20;s21;s22;s23;s24;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s28;s31;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-1.5241,4.0191,0;6.0818,-1.5041,0;-5.5147,.9754,0;-1.5264,5.0192,0;6.9528,-1.0022,0;-6.5006,1.1429,0;.8754,-1.5086,0;6.0808,.5048,0;.2087,5.0281,0;-6.2149,2.8544,0;1.7424,.0018,0;-.651,3.5211,0;5.2135,-1.0018,0;-4.8756,1.7513,0;;1.7418,-1.0055,0;5.2154,.0036,0;6.9498,.007,0;-.6645,5.5262,0;-6.8539,2.0785,0;.0042,-1.0111,0;.2198,4.023,0;-5.2225,2.6947,0;.8719,.5038,0;-1.8573,-.0744,0;2.6115,.5047,0;-2.8419,-.2494,0;3.9952,-2.9355,0;-.6487,2.5211,0;3.2886,-3.6431,0;-3.4902,.5121,0;-1.5175,.8716,0;-3.1504,1.4581,0;-2.1623,1.6427,0;3.4762,-1.004,0;3.4792,.0014,0;-3.18,-1.1905,0;3.5482,-4.6088,0;2.3225,-3.385,0;3.7357,-1.9697,0;2.612,1.5047,0;.2184,2.023,0;2.6102,-1.5042,0;4.3407,.5126,0;7.8142,.5098,0;-.6711,6.5262,0;-7.8405,2.2417,0;-.8596,-1.5149,0;1.0885,3.5275,0;-4.5867,3.4666,0;.8715,1.5038,0;3.4705,1.7514,0;-1.9562,3.7675,0;6.0814,-2.0041,0;-5.3401,.5069,0;-1.9607,5.2669,0;7.3861,-1.2517,0;-6.8185,.757,0;.8772,-2.0086,0;6.0796,1.0048,0;.6396,5.2816,0;-6.3915,3.3221,0;-1.5349,-.4566,0;4.4783,-3.0645,0;-3.9245,.7598,0;-3.8092,.1271,0;-1.1962,1.2547,0;-3.1544,1.9581,0;-2.3362,2.1114,0;-3.6505,-1.0215,0;-2.7094,-1.3595,0;-3.349,-1.6611,0;4.031,-4.4791,0;3.0653,-4.7386,0;3.6779,-5.0917,0;2.4516,-2.9019,0;2.1935,-3.868,0;1.8395,-3.2559,0;3.2529,-2.0995,0;4.2186,-1.84,0;7.8126,1.0097,0;-.2398,6.779,0;-8.0165,2.7097,0;-.8574,-2.0149,0;1.5202,3.7798,0;-4.762,3.9349,0;1.3044,1.754,0;3.9023,2.0035,0;

Duplicates ChEBI9020_s0;ChEBI9021_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9020_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9020_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9020_s0.sdf

Formula	C₄₀H₃₆O₁₂
MW	708.72
InChIKey	XETHJOZXBVWLLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	94
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.44
logP	6.2502
PSA	214.44
MR	189.3
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.22779
PM7_Total_Energy_ev	-8941.57632
PM7_Electronic_Energy_ev	-107244.1794
PM7_Dipole_Debye	7.09885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	557.43
PM7_COSMO_Volue_cubic_ang	807.73
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.8558535643070786
OPENEYE_Name	(5~{a}~{S},10~{a}~{R})-2-[(1~{S},5~{S},6~{R})-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-1,3,8,10~{a}-tetrahydroxy-5~{a}-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one
SMILES	c1cc(cc(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4c(cc5c(c4O)C(=O)C6(C(O5)(c7ccc(cc7O6)O)CC=C(C)C)O)O)O)O
Canonical_SMILES	CC(=CC[C@]12Oc3cc(O)c(c(c3C(=O)[C@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C
InChI	1/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3
InChI_3D	1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1
AuxInfo	1/0/N:38,39,37,6,4,5,3,1,2,28,40,31,25,10,9,8,7,30,27,20,19,18,14,12,33,32,13,23,22,21,17,16,34,15,11,29,24,26,35,36,47,46,45,50,49,48,42,51,41,52,43,44/E:(1,2)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;s1;s2;s3;;d7s11;s8d13;s5d8;s4d9;s6d10;s7d15;s9d12;s10d14;d11s15;;s11;d25;;s12;d28;s27;s15s25;s14s31;s29s32s33;s13;s26s35;s27;s30;s30;s28s35;d26;d29;s16s35;s17s36;s18;s19;s20;s21;s22;s23;s24;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s28;s31;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-1.5241,4.0191,0;6.0818,-1.5041,0;-5.5147,.9754,0;-1.5264,5.0192,0;6.9528,-1.0022,0;-6.5006,1.1429,0;.8754,-1.5086,0;6.0808,.5048,0;.2087,5.0281,0;-6.2149,2.8544,0;1.7424,.0018,0;-.651,3.5211,0;5.2135,-1.0018,0;-4.8756,1.7513,0;;1.7418,-1.0055,0;5.2154,.0036,0;6.9498,.007,0;-.6645,5.5262,0;-6.8539,2.0785,0;.0042,-1.0111,0;.2198,4.023,0;-5.2225,2.6947,0;.8719,.5038,0;-1.8573,-.0744,0;2.6115,.5047,0;-2.8419,-.2494,0;3.9952,-2.9355,0;-.6487,2.5211,0;3.2886,-3.6431,0;-3.4902,.5121,0;-1.5175,.8716,0;-3.1504,1.4581,0;-2.1623,1.6427,0;3.4762,-1.004,0;3.4792,.0014,0;-3.18,-1.1905,0;3.5482,-4.6088,0;2.3225,-3.385,0;3.7357,-1.9697,0;2.612,1.5047,0;.2184,2.023,0;2.6102,-1.5042,0;4.3407,.5126,0;7.8142,.5098,0;-.6711,6.5262,0;-7.8405,2.2417,0;-.8596,-1.5149,0;1.0885,3.5275,0;-4.5867,3.4666,0;.8715,1.5038,0;3.4705,1.7514,0;-1.9562,3.7675,0;6.0814,-2.0041,0;-5.3401,.5069,0;-1.9607,5.2669,0;7.3861,-1.2517,0;-6.8185,.757,0;.8772,-2.0086,0;6.0796,1.0048,0;.6396,5.2816,0;-6.3915,3.3221,0;-1.5349,-.4566,0;4.4783,-3.0645,0;-3.9245,.7598,0;-3.8092,.1271,0;-1.1962,1.2547,0;-3.1544,1.9581,0;-2.3362,2.1114,0;-3.6505,-1.0215,0;-2.7094,-1.3595,0;-3.349,-1.6611,0;4.031,-4.4791,0;3.0653,-4.7386,0;3.6779,-5.0917,0;2.4516,-2.9019,0;2.1935,-3.868,0;1.8395,-3.2559,0;3.2529,-2.0995,0;4.2186,-1.84,0;7.8126,1.0097,0;-.2398,6.779,0;-8.0165,2.7097,0;-.8574,-2.0149,0;1.5202,3.7798,0;-4.762,3.9349,0;1.3044,1.754,0;3.9023,2.0035,0;
Duplicates	ChEBI9020_s0;ChEBI9021_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9020_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9020_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9020_s0.sdf