CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188369 (2530347)

Formula C₂₈H₂₂O₁₀

MW 518.48

InChIKey MXKNWJGLXBWKHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.57

logP 4.473

PSA 191.3

MR 138.337

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.19083

PM7_Total_Energy_ev -6687.83334

PM7_Electronic_Energy_ev -60526.16881

PM7_Dipole_Debye 1.18691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 463.27

PM7_COSMO_Volue_cubic_ang 572.33

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.866548788612962

OPENEYE_Name 5-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]-6,7-dihydroxy-2,3-dihydrobenzofuran-2-yl]benzene-1,2,3-triol

SMILES c1c(cc(cc1O)O)C=Cc2cc(c(c3c2C(C(O3)c4cc(c(c(c4)O)O)O)c5cc(cc(c5)O)O)O)O

Canonical_SMILES Oc1cc(O)cc(c1)[C@H]1c2c(/C=C/c3cc(O)cc(c3)O)cc(c(c2O[C@@H]1c1cc(O)c(c(c1)O)O)O)O

InChI 1/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H

InChI_3D 1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1

AuxInfo 1/0/N:25,26,1,2,4,5,3,6,7,8,9,10,11,12,13,16,17,19,20,21,22,18,14,27,24,23,28,15,30,31,33,34,35,36,32,38,37,29/E:(3,4)(5,6)(8,9)(16,17)(18,19)(20,21)(29,30)(31,32)(33,34)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1s2;d3;d4s5;d6s7;s11;d14;s1d8;d2s8;s3;s4d9;d5s9;s6;d7;s15d18;d21s22;s10;s11w25;s12s14;s13s27;s15s28;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:.8671,-3.4991,0;2.6023,-3.5026,0;;4.2107,-2.1876,0;5.0806,-.6862,0;4.3754,2.6509,0;5.5364,1.3617,0;1.7318,-5.0034,0;5.9459,-2.1901,0;1.7327,-2.9983,0;.868,-.4978,0;4.2093,-1.1876,0;4.5862,1.6734,0;1.736,-.0012,0;1.736,1.0058,0;.8623,-4.4991,0;2.6062,-4.5077,0;0,1.0058,0;5.0746,-2.6914,0;5.9533,-1.185,0;5.1223,3.3236,0;6.2834,2.0343,0;.868,1.5138,0;6.0801,3.0187,0;1.7332,-1.9983,0;.8675,-1.4978,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.0055,-4.9961,0;3.4712,-5.0094,0;-.8675,1.5032,0;5.0716,-3.6914,0;6.82,-.6863,0;4.9114,4.3011,0;7.2335,1.7226,0;.868,2.5138,0;6.8232,3.6879,0;.4346,-3.2482,0;3.035,-3.2521,0;-.4327,-.2506,0;3.7773,-2.4369,0;5.0799,-.1862,0;3.8996,2.8047,0;5.6397,.8725,0;1.7293,-5.5034,0;6.3778,-2.442,0;2.1664,-1.7485,0;.4343,-1.7476,0;2.4904,-.7693,0;3.6574,.1677,0;-.0072,-5.4961,0;3.9048,-4.7603,0;-1.2998,1.252,0;5.5039,-3.9427,0;6.8208,-.1863,0;4.4355,4.4542,0;7.6061,2.0561,0;.435,2.7638,0;6.7192,4.177,0;

Duplicates CHEMBL5188369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188369.sdf

Formula	C₂₈H₂₂O₁₀
MW	518.48
InChIKey	MXKNWJGLXBWKHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.57
logP	4.473
PSA	191.3
MR	138.337
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.19083
PM7_Total_Energy_ev	-6687.83334
PM7_Electronic_Energy_ev	-60526.16881
PM7_Dipole_Debye	1.18691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	463.27
PM7_COSMO_Volue_cubic_ang	572.33
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.866548788612962
OPENEYE_Name	5-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]-6,7-dihydroxy-2,3-dihydrobenzofuran-2-yl]benzene-1,2,3-triol
SMILES	c1c(cc(cc1O)O)C=Cc2cc(c(c3c2C(C(O3)c4cc(c(c(c4)O)O)O)c5cc(cc(c5)O)O)O)O
Canonical_SMILES	Oc1cc(O)cc(c1)[C@H]1c2c(/C=C/c3cc(O)cc(c3)O)cc(c(c2O[C@@H]1c1cc(O)c(c(c1)O)O)O)O
InChI	1/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H
InChI_3D	1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1
AuxInfo	1/0/N:25,26,1,2,4,5,3,6,7,8,9,10,11,12,13,16,17,19,20,21,22,18,14,27,24,23,28,15,30,31,33,34,35,36,32,38,37,29/E:(3,4)(5,6)(8,9)(16,17)(18,19)(20,21)(29,30)(31,32)(33,34)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1s2;d3;d4s5;d6s7;s11;d14;s1d8;d2s8;s3;s4d9;d5s9;s6;d7;s15d18;d21s22;s10;s11w25;s12s14;s13s27;s15s28;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:.8671,-3.4991,0;2.6023,-3.5026,0;;4.2107,-2.1876,0;5.0806,-.6862,0;4.3754,2.6509,0;5.5364,1.3617,0;1.7318,-5.0034,0;5.9459,-2.1901,0;1.7327,-2.9983,0;.868,-.4978,0;4.2093,-1.1876,0;4.5862,1.6734,0;1.736,-.0012,0;1.736,1.0058,0;.8623,-4.4991,0;2.6062,-4.5077,0;0,1.0058,0;5.0746,-2.6914,0;5.9533,-1.185,0;5.1223,3.3236,0;6.2834,2.0343,0;.868,1.5138,0;6.0801,3.0187,0;1.7332,-1.9983,0;.8675,-1.4978,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.0055,-4.9961,0;3.4712,-5.0094,0;-.8675,1.5032,0;5.0716,-3.6914,0;6.82,-.6863,0;4.9114,4.3011,0;7.2335,1.7226,0;.868,2.5138,0;6.8232,3.6879,0;.4346,-3.2482,0;3.035,-3.2521,0;-.4327,-.2506,0;3.7773,-2.4369,0;5.0799,-.1862,0;3.8996,2.8047,0;5.6397,.8725,0;1.7293,-5.5034,0;6.3778,-2.442,0;2.1664,-1.7485,0;.4343,-1.7476,0;2.4904,-.7693,0;3.6574,.1677,0;-.0072,-5.4961,0;3.9048,-4.7603,0;-1.2998,1.252,0;5.5039,-3.9427,0;6.8208,-.1863,0;4.4355,4.4542,0;7.6061,2.0561,0;.435,2.7638,0;6.7192,4.177,0;
Duplicates	CHEMBL5188369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188369.sdf