CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180516 (96332)

Formula C₄H₅N₃O₂

MW 127.1

InChIKey AUFJTVGCSJNQIF-PQLCFLIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

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 -1.49

logP -0.3611

PSA 92

MR 31.2851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.42758

PM7_Total_Energy_ev -1707.8564

PM7_Electronic_Energy_ev -7228.79917

PM7_Dipole_Debye 4.18269

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 144.47

PM7_COSMO_Volue_cubic_ang 133.84

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 2.7346612561174553

OPENEYE_Name 2-amino-4-hydroxy-1~{H}-pyrimidin-6-one

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

Canonical_SMILES Oc1cc(=O)[nH]c(n1)N

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

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

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,8/E:(2,3)(6,7)(8,9)/F:1,3,2,4,7,6,5,8,9/rA:14nCCCCNNNOOHHHHH/rB:d1;s1;;s2d4;s3s4;s4;d3;s2;s1;s6;s7;s7;s9;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;1.3004,-1.7476,0;

Duplicates ChEBI180516

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180516.sdf

Formula	C₄H₅N₃O₂
MW	127.1
InChIKey	AUFJTVGCSJNQIF-PQLCFLIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
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	-1.49
logP	-0.3611
PSA	92
MR	31.2851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.42758
PM7_Total_Energy_ev	-1707.8564
PM7_Electronic_Energy_ev	-7228.79917
PM7_Dipole_Debye	4.18269
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	144.47
PM7_COSMO_Volue_cubic_ang	133.84
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	2.7346612561174553
OPENEYE_Name	2-amino-4-hydroxy-1~{H}-pyrimidin-6-one
SMILES	c1c(nc([nH]c1=O)N)O
Canonical_SMILES	Oc1cc(=O)[nH]c(n1)N
InChI	1/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)/f/h6,9H,5H2
InChI_3D	1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,8/E:(2,3)(6,7)(8,9)/F:1,3,2,4,7,6,5,8,9/rA:14nCCCCNNNOOHHHHH/rB:d1;s1;;s2d4;s3s4;s4;d3;s2;s1;s6;s7;s7;s9;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;1.3004,-1.7476,0;
Duplicates	ChEBI180516
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180516.sdf