CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184008 (98743)

Formula C₄H₄N₂O₂

MW 112.09

InChIKey DUFGYCAXVIUXIP-HMUXFHCVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -0.5245

PSA 65.98

MR 26.8807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.59773

PM7_Total_Energy_ev -1507.97677

PM7_Electronic_Energy_ev -5896.36639

PM7_Dipole_Debye 1.97951

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 130.81

PM7_COSMO_Volue_cubic_ang 119.61

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.5595

PM7_Electronigativity_ev 5.5595

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 3.374608609018452

OPENEYE_Name 4-hydroxy-1~{H}-pyrimidin-6-one

SMILES c1c(nc[nH]c1=O)O

Canonical_SMILES Oc1nc[nH]c(=O)c1

InChI 1/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)/f/h5,8H

InChI_3D 1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7/E:(3,4)(5,6)(7,8)/F:1,2,4,3,6,5,7,8/rA:12nCCCCNNOOHHHH/rB:;d1;s1;d2s3;s2s4;d4;s3;s1;s2;s6;s8;/rC:;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;2.1685,1.2538,0;.8674,2.0126,0;1.3004,-1.7476,0;

Duplicates ChEBI184008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184008.sdf

Formula	C₄H₄N₂O₂
MW	112.09
InChIKey	DUFGYCAXVIUXIP-HMUXFHCVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-0.5245
PSA	65.98
MR	26.8807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.59773
PM7_Total_Energy_ev	-1507.97677
PM7_Electronic_Energy_ev	-5896.36639
PM7_Dipole_Debye	1.97951
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	130.81
PM7_COSMO_Volue_cubic_ang	119.61
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.5595
PM7_Electronigativity_ev	5.5595
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	3.374608609018452
OPENEYE_Name	4-hydroxy-1~{H}-pyrimidin-6-one
SMILES	c1c(nc[nH]c1=O)O
Canonical_SMILES	Oc1nc[nH]c(=O)c1
InChI	1/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)/f/h5,8H
InChI_3D	1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7/E:(3,4)(5,6)(7,8)/F:1,2,4,3,6,5,7,8/rA:12nCCCCNNOOHHHH/rB:;d1;s1;d2s3;s2s4;d4;s3;s1;s2;s6;s8;/rC:;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;2.1685,1.2538,0;.8674,2.0126,0;1.3004,-1.7476,0;
Duplicates	ChEBI184008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184008.sdf