CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102398 (2548)

Formula C₁₃H₁₆N₄

MW 228.3

InChIKey VCWNUMXQBNTHJS-CDZRGBSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.1945

PSA 63.83

MR 70.0021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.2384

PM7_Total_Energy_ev -2557.61614

PM7_Electronic_Energy_ev -17144.75078

PM7_Dipole_Debye 1.55728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 270.64

PM7_COSMO_Volue_cubic_ang 288.23

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.3935

PM7_Electronigativity_ev 4.3935

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.1593961572882874

OPENEYE_Name 6-methyl-~{N}4-[(1~{S})-1-phenylethyl]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)C(C)Nc2cc(nc(n2)N)C

Canonical_SMILES Cc1cc(nc(n1)N)N[C@H](c1ccccc1)C

InChI 1/C13H16N4/c1-9-8-12(17-13(14)15-9)16-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H3,14,15,16,17)/f/h16H,14H2

InChI_3D 1S/C13H16N4/c1-9-8-12(17-13(14)15-9)16-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H3,14,15,16,17)/t10-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,8,13,7,9,10,16,14,17,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s8;;s7s12;s8d10;d9s10;s10;s9s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s16;s16;s17;/rC:4.99,-4.6278,0;4.1254,-5.1303,0;4.9929,-3.6278,0;3.2549,-4.6277,0;4.1224,-3.1252,0;;3.249,-3.6226,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.2334,-1.8816,0;1.7334,-2.7476,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;.8674,-2.2476,0;5.423,-4.8778,0;4.1262,-5.6303,0;5.4263,-3.3784,0;2.8226,-4.879,0;4.1239,-2.6252,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.8004,-1.6316,0;2.4834,-1.4486,0;2.6664,-2.1316,0;1.4834,-3.1806,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-2.4976,0;

Duplicates CHEMBL102398

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102398.sdf

Formula	C₁₃H₁₆N₄
MW	228.3
InChIKey	VCWNUMXQBNTHJS-CDZRGBSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.1945
PSA	63.83
MR	70.0021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.2384
PM7_Total_Energy_ev	-2557.61614
PM7_Electronic_Energy_ev	-17144.75078
PM7_Dipole_Debye	1.55728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	270.64
PM7_COSMO_Volue_cubic_ang	288.23
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.3935
PM7_Electronigativity_ev	4.3935
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.1593961572882874
OPENEYE_Name	6-methyl-~{N}4-[(1~{S})-1-phenylethyl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)C(C)Nc2cc(nc(n2)N)C
Canonical_SMILES	Cc1cc(nc(n1)N)N[C@H](c1ccccc1)C
InChI	1/C13H16N4/c1-9-8-12(17-13(14)15-9)16-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H3,14,15,16,17)/f/h16H,14H2
InChI_3D	1S/C13H16N4/c1-9-8-12(17-13(14)15-9)16-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H3,14,15,16,17)/t10-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,8,13,7,9,10,16,14,17,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s8;;s7s12;s8d10;d9s10;s10;s9s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s16;s16;s17;/rC:4.99,-4.6278,0;4.1254,-5.1303,0;4.9929,-3.6278,0;3.2549,-4.6277,0;4.1224,-3.1252,0;;3.249,-3.6226,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.2334,-1.8816,0;1.7334,-2.7476,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;.8674,-2.2476,0;5.423,-4.8778,0;4.1262,-5.6303,0;5.4263,-3.3784,0;2.8226,-4.879,0;4.1239,-2.6252,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.8004,-1.6316,0;2.4834,-1.4486,0;2.6664,-2.1316,0;1.4834,-3.1806,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-2.4976,0;
Duplicates	CHEMBL102398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102398.sdf