CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194343_s0 (2536951)

Formula C₂₃H₂₄O₁₀

MW 460.44

InChIKey OTRXODZZAIPSSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.4

logP 0.1681

PSA 170.05

MR 114.935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.71217

PM7_Total_Energy_ev -6101.13686

PM7_Electronic_Energy_ev -52878.57006

PM7_Dipole_Debye 7.76413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 415.65

PM7_COSMO_Volue_cubic_ang 520.82

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.915239031950405

OPENEYE_Name 5-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1CCc2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-14-8-16(27)19-15(26)7-13(31-17(19)9-14)6-3-11-1-4-12(25)5-2-11/h1-2,4-5,7-9,18,20-25,27-30H,3,6,10H2

InChI_3D 1S/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-14-8-16(27)19-15(26)7-13(31-17(19)9-14)6-3-11-1-4-12(25)5-2-11/h1-2,4-5,7-9,18,20-25,27-30H,3,6,10H2/t18-,20-,21+,22-,23-/m1/s1

AuxInfo 1/0/N:1,2,21,3,4,22,13,6,5,23,8,10,15,11,14,12,9,19,7,17,16,18,20,32,27,24,28,30,29,31,25,33,26/E:(1,2)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;;s7s13;d13;;s16;s16;s17;s18;s8;s15s21;s19;d14;s9s15;s19s20;s10;s12;s16;s17;s18;s23;s11s20;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:6.0784,3.4974,0;6.9424,1.9928,0;6.9501,3.9979,0;7.8141,2.4934,0;.868,1.5138,0;;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;5.2118,1.9994,0;4.3446,1.5014,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;8.6896,3.9964,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;5.6456,3.7477,0;6.9405,1.4928,0;6.9498,4.4979,0;8.2458,2.2411,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.6907,4.4964,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates CHEMBL5194343_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194343_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194343_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194343_s0.sdf

Formula	C₂₃H₂₄O₁₀
MW	460.44
InChIKey	OTRXODZZAIPSSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.4
logP	0.1681
PSA	170.05
MR	114.935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.71217
PM7_Total_Energy_ev	-6101.13686
PM7_Electronic_Energy_ev	-52878.57006
PM7_Dipole_Debye	7.76413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	415.65
PM7_COSMO_Volue_cubic_ang	520.82
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.915239031950405
OPENEYE_Name	5-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1CCc2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-14-8-16(27)19-15(26)7-13(31-17(19)9-14)6-3-11-1-4-12(25)5-2-11/h1-2,4-5,7-9,18,20-25,27-30H,3,6,10H2
InChI_3D	1S/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-14-8-16(27)19-15(26)7-13(31-17(19)9-14)6-3-11-1-4-12(25)5-2-11/h1-2,4-5,7-9,18,20-25,27-30H,3,6,10H2/t18-,20-,21+,22-,23-/m1/s1
AuxInfo	1/0/N:1,2,21,3,4,22,13,6,5,23,8,10,15,11,14,12,9,19,7,17,16,18,20,32,27,24,28,30,29,31,25,33,26/E:(1,2)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;;s7s13;d13;;s16;s16;s17;s18;s8;s15s21;s19;d14;s9s15;s19s20;s10;s12;s16;s17;s18;s23;s11s20;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:6.0784,3.4974,0;6.9424,1.9928,0;6.9501,3.9979,0;7.8141,2.4934,0;.868,1.5138,0;;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;5.2118,1.9994,0;4.3446,1.5014,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;8.6896,3.9964,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;5.6456,3.7477,0;6.9405,1.4928,0;6.9498,4.4979,0;8.2458,2.2411,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.6907,4.4964,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	CHEMBL5194343_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194343_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194343_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194343_s0.sdf