CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2544 (657)

Formula C₃₄H₂₆O₈

MW 562.57

InChIKey MJJWBJFYYRAYKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 8

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 7.0992

PSA 132.75

MR 155.791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.01321

PM7_Total_Energy_ev -6887.92875

PM7_Electronic_Energy_ev -68792.98374

PM7_Dipole_Debye 4.66277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 515.73

PM7_COSMO_Volue_cubic_ang 620.88

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 2.876942707656311

OPENEYE_Name (1~{S},9~{R},13~{R},21~{S})-1-(2,4-dihydroxyphenyl)-17-(6-hydroxybenzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,11,14(19),15,17-heptaene-5,15-diol

SMILES c1cc(cc2c1cc(o2)c3cc4c(c(c3)O)C5C=C(CC6C5C(O4)(Oc7c6ccc(c7)O)c8ccc(cc8O)O)C)O

Canonical_SMILES CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O

InChI 1/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3

InChI_3D 1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1

AuxInfo 1/0/N:34,1,4,5,6,2,3,29,27,9,7,8,12,10,11,28,13,14,23,21,22,15,31,30,16,25,24,26,18,20,19,17,32,33,40,38,39,42,41,35,37,36/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;d8s9;s2;s3;;s10d13;s8d17;s11d15;s4d10;s5d11;s6d12;d9s17;s12d16;d7s14;;d27;s28;s17s27;s15s29;s30s31;s16s32;s28;s18s26;s19s33;s20s33;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s29;s29;s30;s31;s32;s34;s34;s34;s38;s39;s40;s41;s42;/rC:.868,-.4978,0;10.2857,2.2348,0;6.9157,4.6192,0;;10.7856,3.1008,0;6.4157,5.4852,0;2.6938,-.3125,0;4.7857,1.3684,0;4.7859,-.3636,0;.868,1.5138,0;9.2856,3.9668,0;4.9106,4.6219,0;1.736,-.0012,0;4.2858,.5024,0;9.2857,2.2347,0;6.4106,3.7501,0;6.2858,.5025,0;1.736,1.0058,0;5.7857,1.3685,0;8.7856,3.1007,0;0,1.0058,0;10.2856,3.9668,0;5.4157,5.491,0;5.7859,-.3636,0;5.4055,3.7471,0;3.2858,.5023,0;7.7859,-.3635,0;8.7859,-.3634,0;9.2858,.5027,0;7.2858,.5025,0;8.7857,1.3686,0;7.7857,1.3686,0;7.2857,2.2346,0;9.2859,-1.2294,0;2.6938,1.3169,0;6.2857,2.2345,0;7.7856,3.1006,0;-.8675,1.5032,0;10.7855,4.8329,0;4.9195,6.3592,0;6.2859,-1.2296,0;4.903,2.8825,0;.8677,-.9978,0;10.5357,1.8018,0;7.4157,4.6184,0;-.4327,-.2506,0;11.2856,3.1008,0;6.667,5.9175,0;2.8483,-.788,0;4.5357,1.8014,0;4.5359,-.7967,0;.868,2.0138,0;9.0356,4.3998,0;4.4106,4.6248,0;7.5359,-.7965,0;9.6688,.8241,0;9.6688,.1813,0;7.0358,.0695,0;8.5358,.9356,0;8.0357,1.8016,0;9.7189,-.9794,0;8.8529,-1.4794,0;9.5359,-1.6624,0;-1.2998,1.252,0;10.5355,5.2659,0;4.4195,6.3614,0;6.0359,-1.6626,0;4.403,2.8839,0;

Duplicates ChEBI2544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2544.sdf

Formula	C₃₄H₂₆O₈
MW	562.57
InChIKey	MJJWBJFYYRAYKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	8
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	7.0992
PSA	132.75
MR	155.791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.01321
PM7_Total_Energy_ev	-6887.92875
PM7_Electronic_Energy_ev	-68792.98374
PM7_Dipole_Debye	4.66277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	515.73
PM7_COSMO_Volue_cubic_ang	620.88
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	2.876942707656311
OPENEYE_Name	(1~{S},9~{R},13~{R},21~{S})-1-(2,4-dihydroxyphenyl)-17-(6-hydroxybenzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,11,14(19),15,17-heptaene-5,15-diol
SMILES	c1cc(cc2c1cc(o2)c3cc4c(c(c3)O)C5C=C(CC6C5C(O4)(Oc7c6ccc(c7)O)c8ccc(cc8O)O)C)O
Canonical_SMILES	CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O
InChI	1/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3
InChI_3D	1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
AuxInfo	1/0/N:34,1,4,5,6,2,3,29,27,9,7,8,12,10,11,28,13,14,23,21,22,15,31,30,16,25,24,26,18,20,19,17,32,33,40,38,39,42,41,35,37,36/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;d8s9;s2;s3;;s10d13;s8d17;s11d15;s4d10;s5d11;s6d12;d9s17;s12d16;d7s14;;d27;s28;s17s27;s15s29;s30s31;s16s32;s28;s18s26;s19s33;s20s33;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s29;s29;s30;s31;s32;s34;s34;s34;s38;s39;s40;s41;s42;/rC:.868,-.4978,0;10.2857,2.2348,0;6.9157,4.6192,0;;10.7856,3.1008,0;6.4157,5.4852,0;2.6938,-.3125,0;4.7857,1.3684,0;4.7859,-.3636,0;.868,1.5138,0;9.2856,3.9668,0;4.9106,4.6219,0;1.736,-.0012,0;4.2858,.5024,0;9.2857,2.2347,0;6.4106,3.7501,0;6.2858,.5025,0;1.736,1.0058,0;5.7857,1.3685,0;8.7856,3.1007,0;0,1.0058,0;10.2856,3.9668,0;5.4157,5.491,0;5.7859,-.3636,0;5.4055,3.7471,0;3.2858,.5023,0;7.7859,-.3635,0;8.7859,-.3634,0;9.2858,.5027,0;7.2858,.5025,0;8.7857,1.3686,0;7.7857,1.3686,0;7.2857,2.2346,0;9.2859,-1.2294,0;2.6938,1.3169,0;6.2857,2.2345,0;7.7856,3.1006,0;-.8675,1.5032,0;10.7855,4.8329,0;4.9195,6.3592,0;6.2859,-1.2296,0;4.903,2.8825,0;.8677,-.9978,0;10.5357,1.8018,0;7.4157,4.6184,0;-.4327,-.2506,0;11.2856,3.1008,0;6.667,5.9175,0;2.8483,-.788,0;4.5357,1.8014,0;4.5359,-.7967,0;.868,2.0138,0;9.0356,4.3998,0;4.4106,4.6248,0;7.5359,-.7965,0;9.6688,.8241,0;9.6688,.1813,0;7.0358,.0695,0;8.5358,.9356,0;8.0357,1.8016,0;9.7189,-.9794,0;8.8529,-1.4794,0;9.5359,-1.6624,0;-1.2998,1.252,0;10.5355,5.2659,0;4.4195,6.3614,0;6.0359,-1.6626,0;4.403,2.8839,0;
Duplicates	ChEBI2544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2544.sdf