CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196199 (2538952)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey SIOIYBZJKYETNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.6411

PSA 101.66

MR 91.2098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.78522

PM7_Total_Energy_ev -4667.31602

PM7_Electronic_Energy_ev -37911.95369

PM7_Dipole_Debye 4.14311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 328.85

PM7_COSMO_Volue_cubic_ang 410.41

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.3935

PM7_Electronigativity_ev 4.3935

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.516995990350763

OPENEYE_Name (1~{a}~{S},2~{S},3~{S},7~{b}~{S})-2-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]-3-methoxy-1~{a},2,3,7~{b}-tetrahydrooxireno[2,3-h]chromen-4-one

SMILES c1cc(c(cc1CCc2cc(=O)c3c(o2)C4C(O4)C(C3OC)O)O)OC

Canonical_SMILES CO[C@@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1c(=O)cc(o2)CCc1ccc(c(c1)O)OC

InChI 1/C19H20O7/c1-23-13-6-4-9(7-11(13)20)3-5-10-8-12(21)14-16(24-2)15(22)18-19(26-18)17(14)25-10/h4,6-8,15-16,18-20,22H,3,5H2,1-2H3

InChI_3D 1S/C19H20O7/c1-23-13-6-4-9(7-11(13)20)3-5-10-8-12(21)14-16(24-2)15(22)18-19(26-18)17(14)25-10/h4,6-8,15-16,18-20,22H,3,5H2,1-2H3/t15-,16-,18-,19+/m0/s1

AuxInfo 1/0/N:16,17,18,1,19,2,3,7,4,10,6,11,5,8,15,12,9,14,13,23,20,24,25,26,21,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s8;s8;s9;s13;s12s14;;;s4;s10s18;d11;s9s10;s13s14;s6;s15;s5s16;s12s17;s1;s2;s3;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:-2.5877,3.5125,0;-3.4502,4.0186,0;-3.4615,2.0135,0;-2.5889,2.5125,0;-4.3228,3.5196,0;-4.3329,2.5145,0;;1.7368,-.0104,0;1.7426,.9967,0;.0051,1.0055,0;.8635,-.5043,0;2.6012,-.5162,0;2.6129,1.4979,0;3.4782,.9874,0;3.4769,-.0205,0;-5.1782,5.0257,0;4.3528,-2.6362,0;-1.7243,2.0101,0;-.8596,1.5078,0;.8566,-1.5043,0;.8736,1.5066,0;3.4876,1.992,0;-5.201,2.0181,0;5.2014,.277,0;-5.1853,4.0257,0;3.7158,-1.8653,0;-2.1537,3.7607,0;-3.4474,4.5186,0;-3.4621,1.5135,0;-.4343,-.2478,0;2.2772,-.8971,0;2.3652,1.9322,0;3.9782,.9847,0;3.645,-.4914,0;-4.6782,5.0221,0;-5.6782,5.0292,0;-5.1747,5.5257,0;4.7382,-2.3178,0;3.9673,-2.9547,0;4.6712,-3.0217,0;-1.4731,2.4425,0;-1.9754,1.5778,0;-1.1107,1.0755,0;-.6084,1.9402,0;-5.633,2.2698,0;5.5214,-.1072,0;

Duplicates CHEMBL5196199

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196199.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	SIOIYBZJKYETNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.6411
PSA	101.66
MR	91.2098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.78522
PM7_Total_Energy_ev	-4667.31602
PM7_Electronic_Energy_ev	-37911.95369
PM7_Dipole_Debye	4.14311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	328.85
PM7_COSMO_Volue_cubic_ang	410.41
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.3935
PM7_Electronigativity_ev	4.3935
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.516995990350763
OPENEYE_Name	(1~{a}~{S},2~{S},3~{S},7~{b}~{S})-2-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]-3-methoxy-1~{a},2,3,7~{b}-tetrahydrooxireno[2,3-h]chromen-4-one
SMILES	c1cc(c(cc1CCc2cc(=O)c3c(o2)C4C(O4)C(C3OC)O)O)OC
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1c(=O)cc(o2)CCc1ccc(c(c1)O)OC
InChI	1/C19H20O7/c1-23-13-6-4-9(7-11(13)20)3-5-10-8-12(21)14-16(24-2)15(22)18-19(26-18)17(14)25-10/h4,6-8,15-16,18-20,22H,3,5H2,1-2H3
InChI_3D	1S/C19H20O7/c1-23-13-6-4-9(7-11(13)20)3-5-10-8-12(21)14-16(24-2)15(22)18-19(26-18)17(14)25-10/h4,6-8,15-16,18-20,22H,3,5H2,1-2H3/t15-,16-,18-,19+/m0/s1
AuxInfo	1/0/N:16,17,18,1,19,2,3,7,4,10,6,11,5,8,15,12,9,14,13,23,20,24,25,26,21,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s8;s8;s9;s13;s12s14;;;s4;s10s18;d11;s9s10;s13s14;s6;s15;s5s16;s12s17;s1;s2;s3;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:-2.5877,3.5125,0;-3.4502,4.0186,0;-3.4615,2.0135,0;-2.5889,2.5125,0;-4.3228,3.5196,0;-4.3329,2.5145,0;;1.7368,-.0104,0;1.7426,.9967,0;.0051,1.0055,0;.8635,-.5043,0;2.6012,-.5162,0;2.6129,1.4979,0;3.4782,.9874,0;3.4769,-.0205,0;-5.1782,5.0257,0;4.3528,-2.6362,0;-1.7243,2.0101,0;-.8596,1.5078,0;.8566,-1.5043,0;.8736,1.5066,0;3.4876,1.992,0;-5.201,2.0181,0;5.2014,.277,0;-5.1853,4.0257,0;3.7158,-1.8653,0;-2.1537,3.7607,0;-3.4474,4.5186,0;-3.4621,1.5135,0;-.4343,-.2478,0;2.2772,-.8971,0;2.3652,1.9322,0;3.9782,.9847,0;3.645,-.4914,0;-4.6782,5.0221,0;-5.6782,5.0292,0;-5.1747,5.5257,0;4.7382,-2.3178,0;3.9673,-2.9547,0;4.6712,-3.0217,0;-1.4731,2.4425,0;-1.9754,1.5778,0;-1.1107,1.0755,0;-.6084,1.9402,0;-5.633,2.2698,0;5.5214,-.1072,0;
Duplicates	CHEMBL5196199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196199.sdf