CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39857 (12821)

Formula C₄H₇N₅

MW 125.13

InChIKey JTTIOYHBNXDJOD-YEHOHHRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 0.9668

PSA 103.84

MR 35.2452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.46123

PM7_Total_Energy_ev -1517.07551

PM7_Electronic_Energy_ev -7010.30848

PM7_Dipole_Debye 0.65249

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 152.73

PM7_COSMO_Volue_cubic_ang 141.73

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.0074837071519256

OPENEYE_Name pyrimidine-2,4,6-triamine

SMILES c1c(nc(nc1N)N)N

Canonical_SMILES Nc1cc(N)nc(n1)N

InChI 1/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)/f/h5-7H2

InChI_3D 1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,7,8,9,5,6/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:16nCCCCNNNNNHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s4;s1;s7;s7;s8;s8;s9;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;3.2529,1.8757,0;-.4327,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI39857

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39857.sdf

Formula	C₄H₇N₅
MW	125.13
InChIKey	JTTIOYHBNXDJOD-YEHOHHRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	0.9668
PSA	103.84
MR	35.2452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.46123
PM7_Total_Energy_ev	-1517.07551
PM7_Electronic_Energy_ev	-7010.30848
PM7_Dipole_Debye	0.65249
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	152.73
PM7_COSMO_Volue_cubic_ang	141.73
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.0074837071519256
OPENEYE_Name	pyrimidine-2,4,6-triamine
SMILES	c1c(nc(nc1N)N)N
Canonical_SMILES	Nc1cc(N)nc(n1)N
InChI	1/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)/f/h5-7H2
InChI_3D	1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,7,8,9,5,6/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:16nCCCCNNNNNHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s4;s1;s7;s7;s8;s8;s9;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;3.2529,1.8757,0;-.4327,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI39857
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39857.sdf