CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182241 (97449)

Formula C₁₉H₂₂N₂O₉

MW 422.39

InChIKey LQYPUZKOEZWGBX-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.72

logP -0.6616

PSA 149.31

MR 101.858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.45391

PM7_Total_Energy_ev -5660.32108

PM7_Electronic_Energy_ev -46759.07746

PM7_Dipole_Debye 4.2914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 400.12

PM7_COSMO_Volue_cubic_ang 470.75

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.778035722253207

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] 2,4-dimethoxy-6-methyl-benzoate

SMILES c1c(c(c(cc1OC)OC)C(=O)OC2C(C(OC2CO)n3ccc(=O)[nH]c3=O)O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)c1c(C)cc(cc1OC)OC)O)n1ccc(=O)[nH]c1=O

InChI 1/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/f/h20H

InChI_3D 1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1

AuxInfo 1/1/N:16,17,18,7,8,1,2,19,4,5,6,14,9,3,13,12,15,11,10,20,21,27,22,26,24,23,28,29,25,30/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s7;;s3;;s12;s12;s13;s4;;;s14;s9s10;s8s10s15;d9;d10;d11;s14s15;s13;s19;s5s17;s6s18;s11s12;s1;s2;s7;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;s27;/rC:-1.2703,7.833,0;.1302,8.8573,0;.317,7.1323,0;-.6824,7.0241,0;-.8691,8.7491,0;.7284,8.0495,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.3459,5.7168,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-1.0875,6.1099,0;-1.0581,10.4708,0;2.3129,7.3499,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.3404,5.8215,0;1.8666,2.4083,0;-1.0042,2.9527,0;4.6543,1.9549,0;-1.4606,9.5554,0;1.7226,8.1571,0;.9393,4.8031,0;-1.7674,7.7792,0;.3308,9.3153,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.5447,6.3125,0;-.6304,5.9073,0;-1.2901,5.6528,0;-.6004,10.2695,0;-1.5158,10.672,0;-.8568,10.9285,0;1.9093,7.0548,0;2.7165,7.6451,0;2.608,6.9464,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;-1.3755,3.2875,0;5.0867,2.206,0;

Duplicates ChEBI182241

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182241.sdf

Formula	C₁₉H₂₂N₂O₉
MW	422.39
InChIKey	LQYPUZKOEZWGBX-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.72
logP	-0.6616
PSA	149.31
MR	101.858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.45391
PM7_Total_Energy_ev	-5660.32108
PM7_Electronic_Energy_ev	-46759.07746
PM7_Dipole_Debye	4.2914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	400.12
PM7_COSMO_Volue_cubic_ang	470.75
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.778035722253207
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] 2,4-dimethoxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1OC)OC)C(=O)OC2C(C(OC2CO)n3ccc(=O)[nH]c3=O)O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)c1c(C)cc(cc1OC)OC)O)n1ccc(=O)[nH]c1=O
InChI	1/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/f/h20H
InChI_3D	1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1
AuxInfo	1/1/N:16,17,18,7,8,1,2,19,4,5,6,14,9,3,13,12,15,11,10,20,21,27,22,26,24,23,28,29,25,30/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s7;;s3;;s12;s12;s13;s4;;;s14;s9s10;s8s10s15;d9;d10;d11;s14s15;s13;s19;s5s17;s6s18;s11s12;s1;s2;s7;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;s27;/rC:-1.2703,7.833,0;.1302,8.8573,0;.317,7.1323,0;-.6824,7.0241,0;-.8691,8.7491,0;.7284,8.0495,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.3459,5.7168,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-1.0875,6.1099,0;-1.0581,10.4708,0;2.3129,7.3499,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.3404,5.8215,0;1.8666,2.4083,0;-1.0042,2.9527,0;4.6543,1.9549,0;-1.4606,9.5554,0;1.7226,8.1571,0;.9393,4.8031,0;-1.7674,7.7792,0;.3308,9.3153,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.5447,6.3125,0;-.6304,5.9073,0;-1.2901,5.6528,0;-.6004,10.2695,0;-1.5158,10.672,0;-.8568,10.9285,0;1.9093,7.0548,0;2.7165,7.6451,0;2.608,6.9464,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;-1.3755,3.2875,0;5.0867,2.206,0;
Duplicates	ChEBI182241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182241.sdf