CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13141_m2 (10899)

Formula C₉H₁₀N₄O₄

MW 238.2

InChIKey HCYFGRCYSCXKNQ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP -1.4817

PSA 99.12

MR 58.6178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.99837

PM7_Total_Energy_ev -3166.40295

PM7_Electronic_Energy_ev -19362.71454

PM7_Dipole_Debye 3.84264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 236.07

PM7_COSMO_Volue_cubic_ang 255.18

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.843302499416024

OPENEYE_Name 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid

SMILES c1nc2c(n1CC(=O)O)c(=O)n(c(=O)n2C)C

Canonical_SMILES OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

InChI 1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:7,8,9,1,6,2,3,4,5,10,12,13,11,16,17,14,15/E:(14,15)/F:7,8,9,1,6,2,3,4,5,10,12,13,11,17,16,14,15/rA:27nCCCCCCCCCNNNNOOOOHHHHHHHHHH/rB:;d2;s2;;;;;s6;d1s3;s1s2s9;s3s5s7;s4s5s8;d4;d5;d6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4439,1.7052,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4221,1.9131,0;1.7748,2.4484,0;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;1.9293,2.9239,0;

Duplicates DB13141_m2;DB13573;DB13636_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13141_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13141_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13141_m2.sdf

Formula	C₉H₁₀N₄O₄
MW	238.2
InChIKey	HCYFGRCYSCXKNQ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	-1.4817
PSA	99.12
MR	58.6178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.99837
PM7_Total_Energy_ev	-3166.40295
PM7_Electronic_Energy_ev	-19362.71454
PM7_Dipole_Debye	3.84264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	236.07
PM7_COSMO_Volue_cubic_ang	255.18
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.843302499416024
OPENEYE_Name	2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid
SMILES	c1nc2c(n1CC(=O)O)c(=O)n(c(=O)n2C)C
Canonical_SMILES	OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChI	1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:7,8,9,1,6,2,3,4,5,10,12,13,11,16,17,14,15/E:(14,15)/F:7,8,9,1,6,2,3,4,5,10,12,13,11,17,16,14,15/rA:27nCCCCCCCCCNNNNOOOOHHHHHHHHHH/rB:;d2;s2;;;;;s6;d1s3;s1s2s9;s3s5s7;s4s5s8;d4;d5;d6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4439,1.7052,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4221,1.9131,0;1.7748,2.4484,0;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;1.9293,2.9239,0;
Duplicates	DB13141_m2;DB13573;DB13636_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13141_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13141_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13141_m2.sdf