CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38618 (12412)

Formula C₄H₅N₃

MW 95.1

InChIKey LJXQPZWIHJMPQQ-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 -0.48

logP 0.64

PSA 51.8

MR 26.4364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.43692

PM7_Total_Energy_ev -1117.00045

PM7_Electronic_Energy_ev -4492.6483

PM7_Dipole_Debye 0.24416

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 124.91

PM7_COSMO_Volue_cubic_ang 112.54

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.6325071036752608

OPENEYE_Name pyrimidin-2-amine

SMILES c1cnc(nc1)N

Canonical_SMILES Nc1ncccn1

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

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

AuxInfo 1/1/N:1,2,3,4,7,5,6/E:(2,3)(6,7)/F:m/E:m/rA:12nCCCCNNNHHHHH/rB:d1;s1;;s2d4;d3s4;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;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI38618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38618.sdf

Formula	C₄H₅N₃
MW	95.1
InChIKey	LJXQPZWIHJMPQQ-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	-0.48
logP	0.64
PSA	51.8
MR	26.4364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.43692
PM7_Total_Energy_ev	-1117.00045
PM7_Electronic_Energy_ev	-4492.6483
PM7_Dipole_Debye	0.24416
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	124.91
PM7_COSMO_Volue_cubic_ang	112.54
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.6325071036752608
OPENEYE_Name	pyrimidin-2-amine
SMILES	c1cnc(nc1)N
Canonical_SMILES	Nc1ncccn1
InChI	1/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2
InChI_3D	1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,7,5,6/E:(2,3)(6,7)/F:m/E:m/rA:12nCCCCNNNHHHHH/rB:d1;s1;;s2d4;d3s4;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;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI38618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38618.sdf