CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38619 (12413)

Formula C₄H₅N₃

MW 95.1

InChIKey FVLAYJRLBLHIPV-UHFFFAOYNA-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 -0.93

logP 0.64

PSA 51.8

MR 26.4364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.01107

PM7_Total_Energy_ev -1116.80066

PM7_Electronic_Energy_ev -4462.97445

PM7_Dipole_Debye 4.51717

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 125.64

PM7_COSMO_Volue_cubic_ang 114.61

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.7787835773207856

OPENEYE_Name pyrimidin-5-amine

SMILES c1c(cncn1)N

Canonical_SMILES Nc1cncnc1

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

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

AuxInfo 1/0/N:1,2,3,4,7,5,6/E:(1,2)(6,7)/rA:12nCCCCNNNHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s1;s2;s3;s7;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates ChEBI38619

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38619.sdf

Formula	C₄H₅N₃
MW	95.1
InChIKey	FVLAYJRLBLHIPV-UHFFFAOYNA-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	-0.93
logP	0.64
PSA	51.8
MR	26.4364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.01107
PM7_Total_Energy_ev	-1116.80066
PM7_Electronic_Energy_ev	-4462.97445
PM7_Dipole_Debye	4.51717
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	125.64
PM7_COSMO_Volue_cubic_ang	114.61
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.7787835773207856
OPENEYE_Name	pyrimidin-5-amine
SMILES	c1c(cncn1)N
Canonical_SMILES	Nc1cncnc1
InChI	1/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2
InChI_3D	1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6/E:(1,2)(6,7)/rA:12nCCCCNNNHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s1;s2;s3;s7;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	ChEBI38619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38619.sdf