CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187603_s0 (102014)

Formula C₂₆H₂₆O₆

MW 434.49

InChIKey FUOITKFXHPXSCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.9487

PSA 89.13

MR 126.261

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.44136

PM7_Total_Energy_ev -5315.52413

PM7_Electronic_Energy_ev -45776.96352

PM7_Dipole_Debye 5.49277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 450.04

PM7_COSMO_Volue_cubic_ang 511.06

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.0285065590312814

OPENEYE_Name (6~{R})-8,10-dihydroxy-3-methoxy-9-[(~{E})-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6~{H}-chromeno[4,3-b]chromen-7-one

SMILES c1cc(cc2c1-c3c(c(=O)c4c(o3)cc(c(c4O)C=CC(C)C)O)C(O2)C=C(C)C)OC

Canonical_SMILES COc1ccc2c(c1)O[C@@H](c1c2oc2cc(O)c(c(c2c1=O)O)/C=C/C(C)C)C=C(C)C

InChI 1/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3

InChI_3D 1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+/t20-/m1/s1

AuxInfo 1/0/N:23,24,21,22,25,18,2,16,1,17,3,4,26,19,10,7,5,11,8,20,9,6,15,12,14,13,30,31,27,32,29,28/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s3d5;d4s6;s2d3;s4d7;d6s7;s5;s6;d13s14;s7;;w16;d17;s15s17;s19;s19;;;;s18s23s24;d14;s9s13;s8s20;s11;s12;s10s25;s1;s2;s3;s4;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s30;s31;/rC:-1.7588,.0143,0;-.874,.5136,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;-1.1332,-3.7798,0;-6.9795,-4.0014,0;-1.4813,-4.7172,0;-1.771,-3.0096,0;-.8434,-5.4874,0;-2.4672,-4.8845,0;-7.3436,-5.368,0;-8.346,-3.6373,0;1.732,-.0157,0;-7.8448,-4.5027,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-6.9831,-.994,0;-5.2438,-3.9996,0;.8705,.4921,0;-2.1902,.267,0;-.8696,1.0136,0;.4201,-1.2671,0;-5.2449,-.4818,0;-7.4143,-2.752,0;-.6402,-3.6961,0;-6.5461,-4.2508,0;-2.0945,-3.3908,0;-.4583,-5.1685,0;-1.2285,-5.8063,0;-.5245,-5.8725,0;-2.3835,-5.3775,0;-2.5508,-4.3916,0;-2.9601,-4.9682,0;-6.9109,-5.1174,0;-7.7762,-5.6186,0;-7.093,-5.8006,0;-8.7787,-3.888,0;-7.9134,-3.3867,0;-8.5967,-3.2047,0;1.4781,-.4464,0;1.9859,.415,0;2.1627,-.2696,0;-8.2775,-4.7533,0;-7.4154,-1.2452,0;-4.8106,-4.2491,0;

Duplicates ChEBI187603_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187603_s0.sdf

Formula	C₂₆H₂₆O₆
MW	434.49
InChIKey	FUOITKFXHPXSCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.9487
PSA	89.13
MR	126.261
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.44136
PM7_Total_Energy_ev	-5315.52413
PM7_Electronic_Energy_ev	-45776.96352
PM7_Dipole_Debye	5.49277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	450.04
PM7_COSMO_Volue_cubic_ang	511.06
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.0285065590312814
OPENEYE_Name	(6~{R})-8,10-dihydroxy-3-methoxy-9-[(~{E})-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6~{H}-chromeno[4,3-b]chromen-7-one
SMILES	c1cc(cc2c1-c3c(c(=O)c4c(o3)cc(c(c4O)C=CC(C)C)O)C(O2)C=C(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@@H](c1c2oc2cc(O)c(c(c2c1=O)O)/C=C/C(C)C)C=C(C)C
InChI	1/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3
InChI_3D	1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+/t20-/m1/s1
AuxInfo	1/0/N:23,24,21,22,25,18,2,16,1,17,3,4,26,19,10,7,5,11,8,20,9,6,15,12,14,13,30,31,27,32,29,28/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s3d5;d4s6;s2d3;s4d7;d6s7;s5;s6;d13s14;s7;;w16;d17;s15s17;s19;s19;;;;s18s23s24;d14;s9s13;s8s20;s11;s12;s10s25;s1;s2;s3;s4;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s30;s31;/rC:-1.7588,.0143,0;-.874,.5136,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;-1.1332,-3.7798,0;-6.9795,-4.0014,0;-1.4813,-4.7172,0;-1.771,-3.0096,0;-.8434,-5.4874,0;-2.4672,-4.8845,0;-7.3436,-5.368,0;-8.346,-3.6373,0;1.732,-.0157,0;-7.8448,-4.5027,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-6.9831,-.994,0;-5.2438,-3.9996,0;.8705,.4921,0;-2.1902,.267,0;-.8696,1.0136,0;.4201,-1.2671,0;-5.2449,-.4818,0;-7.4143,-2.752,0;-.6402,-3.6961,0;-6.5461,-4.2508,0;-2.0945,-3.3908,0;-.4583,-5.1685,0;-1.2285,-5.8063,0;-.5245,-5.8725,0;-2.3835,-5.3775,0;-2.5508,-4.3916,0;-2.9601,-4.9682,0;-6.9109,-5.1174,0;-7.7762,-5.6186,0;-7.093,-5.8006,0;-8.7787,-3.888,0;-7.9134,-3.3867,0;-8.5967,-3.2047,0;1.4781,-.4464,0;1.9859,.415,0;2.1627,-.2696,0;-8.2775,-4.7533,0;-7.4154,-1.2452,0;-4.8106,-4.2491,0;
Duplicates	ChEBI187603_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187603_s0.sdf