CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3872 (1537)

Formula C₄₂H₃₂O₉

MW 680.71

InChIKey WJBCPQVBWGTJNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.86

logP 7.8064

PSA 182.07

MR 193.285

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.12098

PM7_Total_Energy_ev -8247.13157

PM7_Electronic_Energy_ev -96606.7147

PM7_Dipole_Debye 4.17931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 559.65

PM7_COSMO_Volue_cubic_ang 777.12

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.4183090578060993

OPENEYE_Name (1~{S},8~{S},11~{S},18~{R})-9-(3,5-dihydroxyphenyl)-8,10,18-tris(4-hydroxyphenyl)tetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-2,4,6,9,12,14,16-heptaene-4,6,14,16-tetrol

SMILES c1cc(ccc1C2=C(C(c3c(cc(cc3O)O)C4C2c5cc(cc(c5C4c6ccc(cc6)O)O)O)c7ccc(cc7)O)c8cc(cc(c8)O)O)O

Canonical_SMILES Oc1ccc(cc1)C1=C(c2cc(O)cc(c2)O)[C@H](c2ccc(cc2)O)c2c([C@H]3[C@H]1c1cc(O)cc(c1[C@H]3c1ccc(cc1)O)O)cc(cc2O)O

InChI 1/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H

InChI_3D 1S/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H/t35-,37+,41-,42+/m0/s1

AuxInfo 1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,13,14,17,16,15,18,19,22,20,23,21,29,28,30,31,32,34,33,25,24,35,36,39,37,40,38,26,27,41,42,44,43,45,46,47,49,48,50,51/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)(46,47)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;;;;;s1d2;d13s14;s3d4;s5d6;d15;d16;s25;s24;s7d8;s9d10;s11d12;s13d17;d14s17;s15d19;s16d18;s18d26;s19d27;s20;s21d37;s22s26s38;s23s27;s24s37;s25s40s41;s28;s29;s30;s31;s32;s33;s34;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;3.203,-4.3751,0;1.8465,-5.4569,0;-4.5228,-3.082,0;-4.0114,-4.7399,0;-.8675,1.5027,0;.8675,1.5027,0;3.8298,-5.161,0;2.4733,-6.2428,0;-5.4834,-3.3782,0;-4.972,-5.0362,0;2.1216,-.1037,0;3.2054,-1.4587,0;-1.9527,-.6898,0;-1,-4.8067,0;3.8369,.1573,0;.5,-5.6727,0;-3.6521,-1.0246,0;;2.2692,-1.0928,0;2.2146,-4.527,0;-3.7917,-3.7643,0;-1.7594,-1.671,0;-.5,-3.9406,0;.5,-3.9406,0;-2.5125,-2.3289,0;0,2.0104,0;3.4681,-6.0988,0;-5.7128,-4.3568,0;2.9007,.5232,0;3.9941,-.8355,0;-2.899,-.3666,0;-.5,-5.6727,0;1,-4.8067,0;-3.4588,-2.0057,0;0,-1.75,0;.901,-2.1839,0;1.1235,-3.1588,0;-2.1195,-3.2485,0;-.901,-2.1839,0;-1.1235,-3.1588,0;0,3.0104,0;4.0915,-6.8806,0;-6.6684,-4.6516,0;2.7488,1.5116,0;4.9255,-1.1995,0;-3.0923,.6145,0;-1,-6.5387,0;2,-4.8067,0;-4.7767,-3.1571,0;-1.3001,.2469,0;1.3001,.2469,0;3.385,-3.9094,0;1.352,-5.5307,0;-4.4108,-2.5946,0;-3.6444,-5.0794,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3239,-5.085,0;2.2892,-6.7076,0;-5.8489,-3.0371,0;-5.0818,-5.5239,0;1.6559,.0783,0;3.2792,-1.9532,0;-1.5761,-.3609,0;-1.5,-4.8067,0;4.2265,.4708,0;.75,-6.1057,0;-4.1252,-.863,0;1.574,-2.9419,0;-2.0228,-3.739,0;-.8785,-1.6844,0;-.636,-3.0476,0;-.433,3.2604,0;4.586,-6.8061,0;-7.0349,-4.3115,0;3.1388,1.8245,0;5.0007,-1.6938,0;-3.5654,.7761,0;-.75,-6.9717,0;2.25,-4.3737,0;-4.6801,-3.6477,0;

Duplicates ChEBI3872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3872.sdf

Formula	C₄₂H₃₂O₉
MW	680.71
InChIKey	WJBCPQVBWGTJNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.86
logP	7.8064
PSA	182.07
MR	193.285
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.12098
PM7_Total_Energy_ev	-8247.13157
PM7_Electronic_Energy_ev	-96606.7147
PM7_Dipole_Debye	4.17931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	559.65
PM7_COSMO_Volue_cubic_ang	777.12
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.4183090578060993
OPENEYE_Name	(1~{S},8~{S},11~{S},18~{R})-9-(3,5-dihydroxyphenyl)-8,10,18-tris(4-hydroxyphenyl)tetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-2,4,6,9,12,14,16-heptaene-4,6,14,16-tetrol
SMILES	c1cc(ccc1C2=C(C(c3c(cc(cc3O)O)C4C2c5cc(cc(c5C4c6ccc(cc6)O)O)O)c7ccc(cc7)O)c8cc(cc(c8)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C1=C(c2cc(O)cc(c2)O)[C@H](c2ccc(cc2)O)c2c([C@H]3[C@H]1c1cc(O)cc(c1[C@H]3c1ccc(cc1)O)O)cc(cc2O)O
InChI	1/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H
InChI_3D	1S/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H/t35-,37+,41-,42+/m0/s1
AuxInfo	1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,13,14,17,16,15,18,19,22,20,23,21,29,28,30,31,32,34,33,25,24,35,36,39,37,40,38,26,27,41,42,44,43,45,46,47,49,48,50,51/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)(46,47)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;;;;;s1d2;d13s14;s3d4;s5d6;d15;d16;s25;s24;s7d8;s9d10;s11d12;s13d17;d14s17;s15d19;s16d18;s18d26;s19d27;s20;s21d37;s22s26s38;s23s27;s24s37;s25s40s41;s28;s29;s30;s31;s32;s33;s34;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;3.203,-4.3751,0;1.8465,-5.4569,0;-4.5228,-3.082,0;-4.0114,-4.7399,0;-.8675,1.5027,0;.8675,1.5027,0;3.8298,-5.161,0;2.4733,-6.2428,0;-5.4834,-3.3782,0;-4.972,-5.0362,0;2.1216,-.1037,0;3.2054,-1.4587,0;-1.9527,-.6898,0;-1,-4.8067,0;3.8369,.1573,0;.5,-5.6727,0;-3.6521,-1.0246,0;;2.2692,-1.0928,0;2.2146,-4.527,0;-3.7917,-3.7643,0;-1.7594,-1.671,0;-.5,-3.9406,0;.5,-3.9406,0;-2.5125,-2.3289,0;0,2.0104,0;3.4681,-6.0988,0;-5.7128,-4.3568,0;2.9007,.5232,0;3.9941,-.8355,0;-2.899,-.3666,0;-.5,-5.6727,0;1,-4.8067,0;-3.4588,-2.0057,0;0,-1.75,0;.901,-2.1839,0;1.1235,-3.1588,0;-2.1195,-3.2485,0;-.901,-2.1839,0;-1.1235,-3.1588,0;0,3.0104,0;4.0915,-6.8806,0;-6.6684,-4.6516,0;2.7488,1.5116,0;4.9255,-1.1995,0;-3.0923,.6145,0;-1,-6.5387,0;2,-4.8067,0;-4.7767,-3.1571,0;-1.3001,.2469,0;1.3001,.2469,0;3.385,-3.9094,0;1.352,-5.5307,0;-4.4108,-2.5946,0;-3.6444,-5.0794,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3239,-5.085,0;2.2892,-6.7076,0;-5.8489,-3.0371,0;-5.0818,-5.5239,0;1.6559,.0783,0;3.2792,-1.9532,0;-1.5761,-.3609,0;-1.5,-4.8067,0;4.2265,.4708,0;.75,-6.1057,0;-4.1252,-.863,0;1.574,-2.9419,0;-2.0228,-3.739,0;-.8785,-1.6844,0;-.636,-3.0476,0;-.433,3.2604,0;4.586,-6.8061,0;-7.0349,-4.3115,0;3.1388,1.8245,0;5.0007,-1.6938,0;-3.5654,.7761,0;-.75,-6.9717,0;2.25,-4.3737,0;-4.6801,-3.6477,0;
Duplicates	ChEBI3872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3872.sdf