CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13421 (11171)

Formula C₁₁H₁₆N₂O₅

MW 256.26

InChIKey XACKNLSZYYIACO-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP -1.2603

PSA 104.55

MR 62.8803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.96855

PM7_Total_Energy_ev -3416.67407

PM7_Electronic_Energy_ev -22398.71775

PM7_Dipole_Debye 6.91421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 267.16

PM7_COSMO_Volue_cubic_ang 294.27

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 2.5587875760208516

OPENEYE_Name 5-ethyl-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)CC

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CC)c(=O)[nH]c1=O

InChI 1/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/f/h12H

InChI_3D 1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1

AuxInfo 1/1/N:9,10,5,1,11,2,6,7,8,3,4,12,13,18,17,14,15,16/F:m/rA:34cCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;;s2s9;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;s11;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.3641,-1.3665,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.1159,-.0685,0;-1.298,-.7518,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB13421

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13421.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13421.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13421.sdf

Formula	C₁₁H₁₆N₂O₅
MW	256.26
InChIKey	XACKNLSZYYIACO-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	-1.2603
PSA	104.55
MR	62.8803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.96855
PM7_Total_Energy_ev	-3416.67407
PM7_Electronic_Energy_ev	-22398.71775
PM7_Dipole_Debye	6.91421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	267.16
PM7_COSMO_Volue_cubic_ang	294.27
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	2.5587875760208516
OPENEYE_Name	5-ethyl-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)CC
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CC)c(=O)[nH]c1=O
InChI	1/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/f/h12H
InChI_3D	1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
AuxInfo	1/1/N:9,10,5,1,11,2,6,7,8,3,4,12,13,18,17,14,15,16/F:m/rA:34cCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;;s2s9;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;s11;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.3641,-1.3665,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.1159,-.0685,0;-1.298,-.7518,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB13421
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13421.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13421.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13421.sdf