CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184013 (98747)

Formula C₄H₅N₃O₂

MW 127.1

InChIKey LNDZXOWGUAIUBG-LWCJSJAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.7734

PSA 91.74

MR 32.0878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.34333

PM7_Total_Energy_ev -1708.6775

PM7_Electronic_Energy_ev -7256.23946

PM7_Dipole_Debye 6.50219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 143.53

PM7_COSMO_Volue_cubic_ang 133.72

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 2.5154797669491527

OPENEYE_Name 6-amino-1~{H}-pyrimidine-2,4-dione

SMILES c1c([nH]c(=O)[nH]c1=O)N

Canonical_SMILES Nc1cc(=O)[nH]c(=O)[nH]1

InChI 1/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)/f/h6-7H,5H2

InChI_3D 1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9/F:m/rA:14nCCCCNNNOOHHHHH/rB:d1;s1;;s2s4;s3s4;s2;d3;d4;s1;s5;s6;s7;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;

Duplicates ChEBI184013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184013.sdf

Formula	C₄H₅N₃O₂
MW	127.1
InChIKey	LNDZXOWGUAIUBG-LWCJSJAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.7734
PSA	91.74
MR	32.0878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.34333
PM7_Total_Energy_ev	-1708.6775
PM7_Electronic_Energy_ev	-7256.23946
PM7_Dipole_Debye	6.50219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	143.53
PM7_COSMO_Volue_cubic_ang	133.72
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	2.5154797669491527
OPENEYE_Name	6-amino-1~{H}-pyrimidine-2,4-dione
SMILES	c1c([nH]c(=O)[nH]c1=O)N
Canonical_SMILES	Nc1cc(=O)[nH]c(=O)[nH]1
InChI	1/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)/f/h6-7H,5H2
InChI_3D	1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9/F:m/rA:14nCCCCNNNOOHHHHH/rB:d1;s1;;s2s4;s3s4;s2;d3;d4;s1;s5;s6;s7;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;
Duplicates	ChEBI184013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184013.sdf