CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187600 (102009)

Formula C₃₄H₂₈O₉

MW 580.59

InChIKey SEUPIEHHWMMMQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.9

logP 6.7555

PSA 171.82

MR 161.233

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.58226

PM7_Total_Energy_ev -7210.92328

PM7_Electronic_Energy_ev -71533.08689

PM7_Dipole_Debye 1.27179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 523.38

PM7_COSMO_Volue_cubic_ang 663.39

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.078881630138763

OPENEYE_Name (2,4-dihydroxyphenyl)-[(1~{R},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-benzofuran-5-yl]-4-methyl-cyclohex-3-en-1-yl]methanone

SMILES c1cc(cc(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4cc5cc(oc5cc4O)c6cc(cc(c6)O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C

InChI 1/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3

InChI_3D 1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1

AuxInfo 1/0/N:34,4,3,2,1,30,27,7,8,5,6,12,11,10,9,28,14,13,20,19,21,22,16,15,17,32,31,25,24,23,26,18,33,29,38,37,39,40,43,42,41,35,36/E:(8,9)(21,22)(37,38)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;d5s6;d7s8;s1;s2;s5;d9s13;s3d10;s4d11;s7d12;d8s12;s9d17;s10d15;s11d16;d6s14;;d27;s15;s28;s17s27;s16s30;s29s31s32;s28;d29;s18s26;s19;s20;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s30;s30;s31;s32;s33;s34;s34;s34;s37;s38;s39;s40;s41;s42;s43;/rC:-1.5093,-4.0247,0;-5.5111,-.9958,0;-1.5079,-5.0248,0;-6.4963,-1.167,0;.868,-.4978,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;.2273,-5.0273,0;-6.2043,-2.8773,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;-.638,-3.5234,0;-4.8691,-1.7693,0;;1.736,1.0058,0;-.644,-5.5286,0;-6.8462,-2.1038,0;5.7871,-.3672,0;5.7947,1.3767,0;0,1.0058,0;.2347,-4.0222,0;-5.2125,-2.714,0;3.2858,.5023,0;-1.8576,.0676,0;-2.8428,.2389,0;-.6394,-2.5234,0;-3.4883,-.525,0;-1.5143,-.8772,0;-3.145,-1.4697,0;-2.1562,-1.6506,0;-3.1844,1.1787,0;.2259,-2.0222,0;2.6938,1.3169,0;-.647,-6.5286,0;-7.8322,-2.2707,0;6.2847,-1.2347,0;6.296,2.242,0;-.8675,1.5032,0;1.1015,-3.5235,0;-4.5739,-3.4836,0;-1.9423,-3.7747,0;-5.3382,-.5266,0;-1.9412,-5.2741,0;-6.8156,-.7822,0;.8677,-.9978,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;.6592,-5.2792,0;-6.3792,-3.3457,0;6.791,.5004,0;-1.5365,.4509,0;-3.9216,-.7743,0;-3.8087,-.1412,0;-1.1916,-1.2591,0;-3.1472,-1.9697,0;-2.3284,-2.1201,0;-3.6543,1.008,0;-2.7144,1.3495,0;-3.3551,1.6487,0;-.2147,-6.7799,0;-8.0064,-2.7393,0;6.7847,-1.2361,0;6.0466,2.6754,0;-.869,2.0032,0;1.5341,-3.7741,0;-4.7474,-3.9525,0;

Duplicates ChEBI187600

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187600.sdf

Formula	C₃₄H₂₈O₉
MW	580.59
InChIKey	SEUPIEHHWMMMQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.9
logP	6.7555
PSA	171.82
MR	161.233
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.58226
PM7_Total_Energy_ev	-7210.92328
PM7_Electronic_Energy_ev	-71533.08689
PM7_Dipole_Debye	1.27179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	523.38
PM7_COSMO_Volue_cubic_ang	663.39
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.078881630138763
OPENEYE_Name	(2,4-dihydroxyphenyl)-[(1~{R},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-benzofuran-5-yl]-4-methyl-cyclohex-3-en-1-yl]methanone
SMILES	c1cc(cc(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4cc5cc(oc5cc4O)c6cc(cc(c6)O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C
InChI	1/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3
InChI_3D	1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1
AuxInfo	1/0/N:34,4,3,2,1,30,27,7,8,5,6,12,11,10,9,28,14,13,20,19,21,22,16,15,17,32,31,25,24,23,26,18,33,29,38,37,39,40,43,42,41,35,36/E:(8,9)(21,22)(37,38)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;d5s6;d7s8;s1;s2;s5;d9s13;s3d10;s4d11;s7d12;d8s12;s9d17;s10d15;s11d16;d6s14;;d27;s15;s28;s17s27;s16s30;s29s31s32;s28;d29;s18s26;s19;s20;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s30;s30;s31;s32;s33;s34;s34;s34;s37;s38;s39;s40;s41;s42;s43;/rC:-1.5093,-4.0247,0;-5.5111,-.9958,0;-1.5079,-5.0248,0;-6.4963,-1.167,0;.868,-.4978,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;.2273,-5.0273,0;-6.2043,-2.8773,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;-.638,-3.5234,0;-4.8691,-1.7693,0;;1.736,1.0058,0;-.644,-5.5286,0;-6.8462,-2.1038,0;5.7871,-.3672,0;5.7947,1.3767,0;0,1.0058,0;.2347,-4.0222,0;-5.2125,-2.714,0;3.2858,.5023,0;-1.8576,.0676,0;-2.8428,.2389,0;-.6394,-2.5234,0;-3.4883,-.525,0;-1.5143,-.8772,0;-3.145,-1.4697,0;-2.1562,-1.6506,0;-3.1844,1.1787,0;.2259,-2.0222,0;2.6938,1.3169,0;-.647,-6.5286,0;-7.8322,-2.2707,0;6.2847,-1.2347,0;6.296,2.242,0;-.8675,1.5032,0;1.1015,-3.5235,0;-4.5739,-3.4836,0;-1.9423,-3.7747,0;-5.3382,-.5266,0;-1.9412,-5.2741,0;-6.8156,-.7822,0;.8677,-.9978,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;.6592,-5.2792,0;-6.3792,-3.3457,0;6.791,.5004,0;-1.5365,.4509,0;-3.9216,-.7743,0;-3.8087,-.1412,0;-1.1916,-1.2591,0;-3.1472,-1.9697,0;-2.3284,-2.1201,0;-3.6543,1.008,0;-2.7144,1.3495,0;-3.3551,1.6487,0;-.2147,-6.7799,0;-8.0064,-2.7393,0;6.7847,-1.2361,0;6.0466,2.6754,0;-.869,2.0032,0;1.5341,-3.7741,0;-4.7474,-3.9525,0;
Duplicates	ChEBI187600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187600.sdf