CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199807 (2542803)

Formula C₂₇H₃₀O₁₀

MW 514.53

InChIKey HUOUDOWUHXEMBG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 1.931

PSA 148.05

MR 131.563

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.58749

PM7_Total_Energy_ev -6673.453

PM7_Electronic_Energy_ev -58420.66336

PM7_Dipole_Debye 3.58271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 504.33

PM7_COSMO_Volue_cubic_ang 586.62

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 3.0263904606032264

OPENEYE_Name 7-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[4-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4CC(C(C(O4)C)O)O)OC5CC(C(C(O5)C)O)O

Canonical_SMILES O[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O

InChI 1/C27H30O10/c1-13-26(31)20(29)11-24(33-13)35-16-5-3-15(4-6-16)22-10-19(28)18-8-7-17(9-23(18)37-22)36-25-12-21(30)27(32)14(2)34-25/h3-10,13-14,20-21,24-27,29-32H,11-12H2,1-2H3

InChI_3D 1S/C27H30O10/c1-13-26(31)20(29)11-24(33-13)35-16-5-3-15(4-6-16)22-10-19(28)18-8-7-17(9-23(18)37-22)36-25-12-21(30)27(32)14(2)34-25/h3-10,13-14,20-21,24-27,29-32H,11-12H2,1-2H3/t13-,14-,20-,21-,24-,25-,26+,27+/m0/s1

AuxInfo 1/0/N:26,27,1,2,4,5,6,3,7,13,16,17,22,23,8,11,12,9,15,18,19,14,10,24,25,20,21,28,32,33,34,35,30,31,36,37,29/E:(3,4)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;;s16;s17;s18;s19;s20;s21;s16;s17;s22;s23;d15;s10s14;s22s24;s23s25;s18;s19;s20;s21;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.9484,4.5717,0;-1.8596,2.3236,0;8.5923,5.3368,0;-2.504,3.0884,0;8.2571,6.279,0;-2.1693,4.0308,0;7.2679,6.4578,0;-1.1803,4.2102,0;6.9593,4.7505,0;-.8705,2.5031,0;5.7596,7.3453,0;-.3187,4.7179,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.614,5.6945,0;-.5259,3.4473,0;10.1124,6.2038,0;-4.0247,3.9544,0;8.2663,8.029,0;-2.1797,5.7807,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;8.3809,4.3207,0;7.7759,4.1024,0;-2.2918,2.0723,0;-1.6867,1.8545,0;8.9124,4.9528,0;-2.8238,2.7041,0;8.75,6.3628,0;-2.6623,4.1142,0;7.4418,6.9266,0;-1.3545,4.6789,0;6.4668,4.6638,0;-.378,2.4168,0;5.506,6.9143,0;6.0132,7.7762,0;5.3287,7.5988,0;-.0649,4.2871,0;-.5726,5.1487,0;.112,4.9718,0;10.5441,5.9516,0;-4.4562,3.7018,0;8.7006,8.2767,0;-2.6142,6.0282,0;

Duplicates CHEMBL5199807

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.sdf

Formula	C₂₇H₃₀O₁₀
MW	514.53
InChIKey	HUOUDOWUHXEMBG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	1.931
PSA	148.05
MR	131.563
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.58749
PM7_Total_Energy_ev	-6673.453
PM7_Electronic_Energy_ev	-58420.66336
PM7_Dipole_Debye	3.58271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	504.33
PM7_COSMO_Volue_cubic_ang	586.62
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	3.0263904606032264
OPENEYE_Name	7-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[4-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4CC(C(C(O4)C)O)O)OC5CC(C(C(O5)C)O)O
Canonical_SMILES	O[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O
InChI	1/C27H30O10/c1-13-26(31)20(29)11-24(33-13)35-16-5-3-15(4-6-16)22-10-19(28)18-8-7-17(9-23(18)37-22)36-25-12-21(30)27(32)14(2)34-25/h3-10,13-14,20-21,24-27,29-32H,11-12H2,1-2H3
InChI_3D	1S/C27H30O10/c1-13-26(31)20(29)11-24(33-13)35-16-5-3-15(4-6-16)22-10-19(28)18-8-7-17(9-23(18)37-22)36-25-12-21(30)27(32)14(2)34-25/h3-10,13-14,20-21,24-27,29-32H,11-12H2,1-2H3/t13-,14-,20-,21-,24-,25-,26+,27+/m0/s1
AuxInfo	1/0/N:26,27,1,2,4,5,6,3,7,13,16,17,22,23,8,11,12,9,15,18,19,14,10,24,25,20,21,28,32,33,34,35,30,31,36,37,29/E:(3,4)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;;s16;s17;s18;s19;s20;s21;s16;s17;s22;s23;d15;s10s14;s22s24;s23s25;s18;s19;s20;s21;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.9484,4.5717,0;-1.8596,2.3236,0;8.5923,5.3368,0;-2.504,3.0884,0;8.2571,6.279,0;-2.1693,4.0308,0;7.2679,6.4578,0;-1.1803,4.2102,0;6.9593,4.7505,0;-.8705,2.5031,0;5.7596,7.3453,0;-.3187,4.7179,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.614,5.6945,0;-.5259,3.4473,0;10.1124,6.2038,0;-4.0247,3.9544,0;8.2663,8.029,0;-2.1797,5.7807,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;8.3809,4.3207,0;7.7759,4.1024,0;-2.2918,2.0723,0;-1.6867,1.8545,0;8.9124,4.9528,0;-2.8238,2.7041,0;8.75,6.3628,0;-2.6623,4.1142,0;7.4418,6.9266,0;-1.3545,4.6789,0;6.4668,4.6638,0;-.378,2.4168,0;5.506,6.9143,0;6.0132,7.7762,0;5.3287,7.5988,0;-.0649,4.2871,0;-.5726,5.1487,0;.112,4.9718,0;10.5441,5.9516,0;-4.4562,3.7018,0;8.7006,8.2767,0;-2.6142,6.0282,0;
Duplicates	CHEMBL5199807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.sdf