CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13842 (11645)

Formula C₁₅H₁₅N₅O₄

MW 329.31

InChIKey ZWIAODBBEZGVPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.3143

PSA 101.01

MR 85.4415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.6216

PM7_Total_Energy_ev -4156.56623

PM7_Electronic_Energy_ev -30095.99846

PM7_Dipole_Debye 3.73223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 330.15

PM7_COSMO_Volue_cubic_ang 366.21

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.2684135864135864

OPENEYE_Name 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCCn2cnc3c2c(=O)n(c(=O)n3C)C

Canonical_SMILES O=C(c1cccnc1)OCCn1cnc2c1c(=O)n(C)c(=O)n2C

InChI 1/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3

InChI_3D 1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,14,15,4,5,6,7,8,9,11,10,16,17,19,20,18,21,23,22,24/rA:39nCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d7;s7;;s6;;;;s14;d3s4;d5s8;s5s7s14;s8s10s12;s9s10s13;d9;d10;d11;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:2.0298,6.047,0;1.7248,5.0946,0;3.0127,6.2574,0;3.3758,4.5608,0;2.4178,-1.0115,0;2.3929,4.3505,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.0838,3.3994,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.4439,1.7052,0;3.6907,5.5154,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;1.1057,3.1915,0;2.753,2.6562,0;1.6941,6.4176,0;1.2359,4.99,0;3.1651,6.7336,0;3.7098,4.1888,0;2.9178,-1.0115,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;

Duplicates DB13842

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13842.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13842.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13842.sdf

Formula	C₁₅H₁₅N₅O₄
MW	329.31
InChIKey	ZWIAODBBEZGVPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.3143
PSA	101.01
MR	85.4415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.6216
PM7_Total_Energy_ev	-4156.56623
PM7_Electronic_Energy_ev	-30095.99846
PM7_Dipole_Debye	3.73223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	330.15
PM7_COSMO_Volue_cubic_ang	366.21
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.2684135864135864
OPENEYE_Name	2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCCn2cnc3c2c(=O)n(c(=O)n3C)C
Canonical_SMILES	O=C(c1cccnc1)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChI	1/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
InChI_3D	1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,14,15,4,5,6,7,8,9,11,10,16,17,19,20,18,21,23,22,24/rA:39nCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d7;s7;;s6;;;;s14;d3s4;d5s8;s5s7s14;s8s10s12;s9s10s13;d9;d10;d11;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:2.0298,6.047,0;1.7248,5.0946,0;3.0127,6.2574,0;3.3758,4.5608,0;2.4178,-1.0115,0;2.3929,4.3505,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.0838,3.3994,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.4439,1.7052,0;3.6907,5.5154,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;1.1057,3.1915,0;2.753,2.6562,0;1.6941,6.4176,0;1.2359,4.99,0;3.1651,6.7336,0;3.7098,4.1888,0;2.9178,-1.0115,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;
Duplicates	DB13842
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13842.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13842.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13842.sdf