CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09144 (8778)

Formula C₁₅H₁₈N₂O₉

MW 370.32

InChIKey AUFUWRKPQLGTGF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.89

logP -1.1395

PSA 142.99

MR 83.4807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.49673

PM7_Total_Energy_ev -5116.67108

PM7_Electronic_Energy_ev -39377.09251

PM7_Dipole_Debye 5.50735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 354.17

PM7_COSMO_Volue_cubic_ang 409.74

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 9.502

PM7_Global_Hardness_ev 4.751

PM7_Global_Softness_ev 0.21048200378867607

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.18775

PM7_Electrophilicity_ev 2.661633445590402

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-3,4-diacetoxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl acetate

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COC(=O)C

InChI 1/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/f/h16H

InChI_3D 1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1

AuxInfo 1/1/N:14,12,13,1,2,15,7,5,6,10,3,8,9,11,4,16,17,22,20,21,18,19,26,24,25,23/F:m/rA:44cCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s8;s8;s9;s5;s6;s7;s10;s3s4;s2s4s11;d3;d4;d5;d6;d7;s10s11;s5s8;s6s9;s7s15;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.3889,5.7168,0;2.7683,3.8536,0;-3.1338,2.8305,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.6056,5.8215,0;3.7195,3.5451,0;-4.0011,2.3326,0;-1.4018,2.8261,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.9768,6.5257,0;2.5599,4.8316,0;-3.1313,3.8305,0;-.1318,2.4083,0;.7955,4.8031,0;2.0255,3.1841,0;-2.2691,2.3283,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-.658,5.3242,0;-1.1029,5.8738,0;-.5532,6.3187,0;3.8738,4.0207,0;3.5653,3.0695,0;4.1952,3.3909,0;-4.25,2.7662,0;-3.7522,1.899,0;-4.4347,2.0837,0;-1.6507,3.2598,0;-1.1529,2.3925,0;2.1675,-.2506,0;

Duplicates DB09144

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09144.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09144.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09144.sdf

Formula	C₁₅H₁₈N₂O₉
MW	370.32
InChIKey	AUFUWRKPQLGTGF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.89
logP	-1.1395
PSA	142.99
MR	83.4807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.49673
PM7_Total_Energy_ev	-5116.67108
PM7_Electronic_Energy_ev	-39377.09251
PM7_Dipole_Debye	5.50735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	354.17
PM7_COSMO_Volue_cubic_ang	409.74
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	9.502
PM7_Global_Hardness_ev	4.751
PM7_Global_Softness_ev	0.21048200378867607
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.18775
PM7_Electrophilicity_ev	2.661633445590402
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-3,4-diacetoxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl acetate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COC(=O)C
InChI	1/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/f/h16H
InChI_3D	1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1
AuxInfo	1/1/N:14,12,13,1,2,15,7,5,6,10,3,8,9,11,4,16,17,22,20,21,18,19,26,24,25,23/F:m/rA:44cCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s8;s8;s9;s5;s6;s7;s10;s3s4;s2s4s11;d3;d4;d5;d6;d7;s10s11;s5s8;s6s9;s7s15;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.3889,5.7168,0;2.7683,3.8536,0;-3.1338,2.8305,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.6056,5.8215,0;3.7195,3.5451,0;-4.0011,2.3326,0;-1.4018,2.8261,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.9768,6.5257,0;2.5599,4.8316,0;-3.1313,3.8305,0;-.1318,2.4083,0;.7955,4.8031,0;2.0255,3.1841,0;-2.2691,2.3283,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-.658,5.3242,0;-1.1029,5.8738,0;-.5532,6.3187,0;3.8738,4.0207,0;3.5653,3.0695,0;4.1952,3.3909,0;-4.25,2.7662,0;-3.7522,1.899,0;-4.4347,2.0837,0;-1.6507,3.2598,0;-1.1529,2.3925,0;2.1675,-.2506,0;
Duplicates	DB09144
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09144.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09144.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09144.sdf