CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38616 (12411)

Formula C₄H₅N₃

MW 95.1

InChIKey OYRRZWATULMEPF-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.64

PSA 51.8

MR 26.4364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.97237

PM7_Total_Energy_ev -1117.06436

PM7_Electronic_Energy_ev -4484.56533

PM7_Dipole_Debye 3.35858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 125.07

PM7_COSMO_Volue_cubic_ang 112.51

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.856716195221258

OPENEYE_Name pyrimidin-4-amine

SMILES c1cncnc1N

Canonical_SMILES Nc1ccncn1

InChI 1/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2

InChI_3D 1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,4,7,5,6/F:m/rA:12nCCCCNNNHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s1;s2;s3;s7;s7;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates ChEBI38616

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38616.sdf

Formula	C₄H₅N₃
MW	95.1
InChIKey	OYRRZWATULMEPF-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.64
PSA	51.8
MR	26.4364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.97237
PM7_Total_Energy_ev	-1117.06436
PM7_Electronic_Energy_ev	-4484.56533
PM7_Dipole_Debye	3.35858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	125.07
PM7_COSMO_Volue_cubic_ang	112.51
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.856716195221258
OPENEYE_Name	pyrimidin-4-amine
SMILES	c1cncnc1N
Canonical_SMILES	Nc1ccncn1
InChI	1/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2
InChI_3D	1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,7,5,6/F:m/rA:12nCCCCNNNHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s1;s2;s3;s7;s7;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	ChEBI38616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38616.sdf