CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32643 (10366)

Formula C₈H₁₀N₄O₄

MW 226.19

InChIKey RDZNZFGKEVDNPK-WGAPVGRGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -0.6178

PSA 113.06

MR 56.7921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.867

PM7_Total_Energy_ev -3044.71605

PM7_Electronic_Energy_ev -17866.74691

PM7_Dipole_Debye 4.45724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 231.34

PM7_COSMO_Volue_cubic_ang 237.74

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 3.00110174563591

OPENEYE_Name ~{N}-(6-formamido-3-methyl-2,4-dioxo-1~{H}-pyrimidin-5-yl)acetamide

SMILES c1(c([nH]c(=O)n(c1=O)C)NC=O)NC(=O)C

Canonical_SMILES O=CNc1[nH]c(=O)n(c(=O)c1NC(=O)C)C

InChI 1/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)/f/h9-11H

InChI_3D 1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)

AuxInfo 1/1/N:7,8,5,6,1,2,3,4,12,11,9,10,15,16,13,14/F:m/rA:26nCCCCCCCCNNNNOOOOHHHHHHHHHH/rB:d1;s1;;;;s6;;s2s4;s3s4s8;s1s6;s2s5;d3;d4;d5;d6;s5;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.864,-1.5012,0;-1.7293,-2.0024,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.0058,3.0051,0;.0028,-2,0;-1.3041,2.7513,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-2.162,-2.253,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;-1.2987,-.2518,0;-1.2998,1.2513,0;

Duplicates ChEBI32643

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32643.sdf

Formula	C₈H₁₀N₄O₄
MW	226.19
InChIKey	RDZNZFGKEVDNPK-WGAPVGRGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-0.6178
PSA	113.06
MR	56.7921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.867
PM7_Total_Energy_ev	-3044.71605
PM7_Electronic_Energy_ev	-17866.74691
PM7_Dipole_Debye	4.45724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	231.34
PM7_COSMO_Volue_cubic_ang	237.74
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	3.00110174563591
OPENEYE_Name	~{N}-(6-formamido-3-methyl-2,4-dioxo-1~{H}-pyrimidin-5-yl)acetamide
SMILES	c1(c([nH]c(=O)n(c1=O)C)NC=O)NC(=O)C
Canonical_SMILES	O=CNc1[nH]c(=O)n(c(=O)c1NC(=O)C)C
InChI	1/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)/f/h9-11H
InChI_3D	1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
AuxInfo	1/1/N:7,8,5,6,1,2,3,4,12,11,9,10,15,16,13,14/F:m/rA:26nCCCCCCCCNNNNOOOOHHHHHHHHHH/rB:d1;s1;;;;s6;;s2s4;s3s4s8;s1s6;s2s5;d3;d4;d5;d6;s5;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.864,-1.5012,0;-1.7293,-2.0024,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.0058,3.0051,0;.0028,-2,0;-1.3041,2.7513,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-2.162,-2.253,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;-1.2987,-.2518,0;-1.2998,1.2513,0;
Duplicates	ChEBI32643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32643.sdf