CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189147 (103399)

Formula C₄H₄N₄O₃

MW 156.1

InChIKey DKPCSXFEWFSECE-LWCJSJAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -0.3755

PSA 121.17

MR 37.5428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.33834

PM7_Total_Energy_ev -2174.35238

PM7_Electronic_Energy_ev -9867.66943

PM7_Dipole_Debye 7.02993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 159.72

PM7_COSMO_Volue_cubic_ang 153.82

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 3.66449169313462

OPENEYE_Name 6-amino-5-nitroso-1~{H}-pyrimidine-2,4-dione

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

Canonical_SMILES O=Nc1c(N)[nH]c(=O)[nH]c1=O

InChI 1/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)/f/h6-7H,5H2

InChI_3D 1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)

AuxInfo 1/1/N:1,2,3,4,8,6,7,5,9,10,11/F:m/rA:15nCCCCNNNNOOOHHHH/rB:d1;s1;;s1;s2s4;s3s4;s2;d3;d4;d5;s6;s7;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;

Duplicates ChEBI189147

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189147.sdf

Formula	C₄H₄N₄O₃
MW	156.1
InChIKey	DKPCSXFEWFSECE-LWCJSJAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-0.3755
PSA	121.17
MR	37.5428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.33834
PM7_Total_Energy_ev	-2174.35238
PM7_Electronic_Energy_ev	-9867.66943
PM7_Dipole_Debye	7.02993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	159.72
PM7_COSMO_Volue_cubic_ang	153.82
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	3.66449169313462
OPENEYE_Name	6-amino-5-nitroso-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)N)N=O
Canonical_SMILES	O=Nc1c(N)[nH]c(=O)[nH]c1=O
InChI	1/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)/f/h6-7H,5H2
InChI_3D	1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)
AuxInfo	1/1/N:1,2,3,4,8,6,7,5,9,10,11/F:m/rA:15nCCCCNNNNOOOHHHH/rB:d1;s1;;s1;s2s4;s3s4;s2;d3;d4;d5;s6;s7;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;
Duplicates	ChEBI189147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189147.sdf