CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195894 (2538636)

Formula C₁₆H₂₁N₅

MW 283.38

InChIKey ICZMAQAUPZLREN-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.4709

PSA 62.73

MR 85.7954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.1316

PM7_Total_Energy_ev -3179.6329

PM7_Electronic_Energy_ev -23927.35032

PM7_Dipole_Debye 1.28825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 321.02

PM7_COSMO_Volue_cubic_ang 358.53

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 2.691888902932255

OPENEYE_Name ~{N}4-cyclohexyl-~{N}2-methyl-6-(2-pyridyl)pyrimidine-2,4-diamine

SMILES c1ccnc(c1)c2cc(nc(n2)NC)NC3CCCCC3

Canonical_SMILES CNc1nc(NC2CCCCC2)cc(n1)c1ccccn1

InChI 1/C16H21N5/c1-17-16-20-14(13-9-5-6-10-18-13)11-15(21-16)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,17,19,20,21)/f/h17,19H

InChI_3D 1S/C16H21N5/c1-17-16-20-14(13-9-5-6-10-18-13)11-15(21-16)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,17,19,20,21)

AuxInfo 1/1/N:16,10,11,12,1,2,13,14,3,5,4,15,6,7,8,9,21,17,20,18,19/E:(3,4)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s6;s4;;;s10;s10;s11;s12;s13s14;;d5s6;s7d9;d8s9;s8s15;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7351,3.0052,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,3.5028,0;3.4698,2,0;4.8021,7.2682,0;3.8171,7.0955,0;5.4486,6.5052,0;3.4751,6.1503,0;5.1066,5.56,0;4.1181,5.3777,0;4.3401,.5025,0;0,2.0104,0;2.6024,1.4926,0;3.4699,3.0051,0;2.6025,4.5028,0;4.3372,1.5025,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2559,0;-1.3012,1.7514,0;5.2344,7.5194,0;4.6307,7.7378,0;3.8171,7.5955,0;3.3246,7.1819,0;5.8824,6.2564,0;5.7685,6.8894,0;3.0421,6.4003,0;3.153,5.7679,0;5.1095,5.06,0;5.5994,5.475,0;4.291,4.9085,0;3.8401,.5011,0;4.8401,.5039,0;4.3415,.0025,0;2.1696,4.7528,0;4.7695,1.7537,0;

Duplicates CHEMBL5195894

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195894.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195894.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195894.sdf

Formula	C₁₆H₂₁N₅
MW	283.38
InChIKey	ICZMAQAUPZLREN-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.4709
PSA	62.73
MR	85.7954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.1316
PM7_Total_Energy_ev	-3179.6329
PM7_Electronic_Energy_ev	-23927.35032
PM7_Dipole_Debye	1.28825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	321.02
PM7_COSMO_Volue_cubic_ang	358.53
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	2.691888902932255
OPENEYE_Name	~{N}4-cyclohexyl-~{N}2-methyl-6-(2-pyridyl)pyrimidine-2,4-diamine
SMILES	c1ccnc(c1)c2cc(nc(n2)NC)NC3CCCCC3
Canonical_SMILES	CNc1nc(NC2CCCCC2)cc(n1)c1ccccn1
InChI	1/C16H21N5/c1-17-16-20-14(13-9-5-6-10-18-13)11-15(21-16)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,17,19,20,21)/f/h17,19H
InChI_3D	1S/C16H21N5/c1-17-16-20-14(13-9-5-6-10-18-13)11-15(21-16)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,17,19,20,21)
AuxInfo	1/1/N:16,10,11,12,1,2,13,14,3,5,4,15,6,7,8,9,21,17,20,18,19/E:(3,4)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s6;s4;;;s10;s10;s11;s12;s13s14;;d5s6;s7d9;d8s9;s8s15;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7351,3.0052,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,3.5028,0;3.4698,2,0;4.8021,7.2682,0;3.8171,7.0955,0;5.4486,6.5052,0;3.4751,6.1503,0;5.1066,5.56,0;4.1181,5.3777,0;4.3401,.5025,0;0,2.0104,0;2.6024,1.4926,0;3.4699,3.0051,0;2.6025,4.5028,0;4.3372,1.5025,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2559,0;-1.3012,1.7514,0;5.2344,7.5194,0;4.6307,7.7378,0;3.8171,7.5955,0;3.3246,7.1819,0;5.8824,6.2564,0;5.7685,6.8894,0;3.0421,6.4003,0;3.153,5.7679,0;5.1095,5.06,0;5.5994,5.475,0;4.291,4.9085,0;3.8401,.5011,0;4.8401,.5039,0;4.3415,.0025,0;2.1696,4.7528,0;4.7695,1.7537,0;
Duplicates	CHEMBL5195894
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195894.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195894.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195894.sdf