CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43745 (13278)

Formula C₄H₆N₄

MW 110.12

InChIKey YAAWASYJIRZXSZ-QIWMFFDDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.8034

PSA 77.82

MR 30.8408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.77782

PM7_Total_Energy_ev -1317.0464

PM7_Electronic_Energy_ev -5702.20188

PM7_Dipole_Debye 1.92032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0

PM7_COSMO_Area_square_ang 138.78

PM7_COSMO_Volue_cubic_ang 126.44

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 9.227

PM7_Global_Hardness_ev 4.6135

PM7_Global_Softness_ev 0.21675517502980385

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.153375

PM7_Electrophilicity_ev 2.30675

OPENEYE_Name pyrimidine-2,4-diamine

SMILES c1cnc(nc1N)N

Canonical_SMILES Nc1ccnc(n1)N

InChI 1/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)/f/h5-6H2

InChI_3D 1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6/F:m/rA:14nCCCCNNNNHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;s1;s2;s7;s7;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI43745

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43745.sdf

Formula	C₄H₆N₄
MW	110.12
InChIKey	YAAWASYJIRZXSZ-QIWMFFDDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.8034
PSA	77.82
MR	30.8408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.77782
PM7_Total_Energy_ev	-1317.0464
PM7_Electronic_Energy_ev	-5702.20188
PM7_Dipole_Debye	1.92032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0
PM7_COSMO_Area_square_ang	138.78
PM7_COSMO_Volue_cubic_ang	126.44
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	9.227
PM7_Global_Hardness_ev	4.6135
PM7_Global_Softness_ev	0.21675517502980385
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.153375
PM7_Electrophilicity_ev	2.30675
OPENEYE_Name	pyrimidine-2,4-diamine
SMILES	c1cnc(nc1N)N
Canonical_SMILES	Nc1ccnc(n1)N
InChI	1/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)/f/h5-6H2
InChI_3D	1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6/F:m/rA:14nCCCCNNNNHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;s1;s2;s7;s7;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI43745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43745.sdf