CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195424 (2538144)

Formula C₁₆H₂₁N₅

MW 283.38

InChIKey AIWRGGBJTVUXNK-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 56.02682

PM7_Total_Energy_ev -3179.6361

PM7_Electronic_Energy_ev -24107.70814

PM7_Dipole_Debye 1.07423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 322.7

PM7_COSMO_Volue_cubic_ang 355.13

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.7180594575799724

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

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

Canonical_SMILES CNc1nc(NC2CCCCC2)nc(c1)c1ccccn1

InChI 1/C16H21N5/c1-17-15-11-14(13-9-5-6-10-18-13)20-16(21-15)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/c1-17-15-11-14(13-9-5-6-10-18-13)20-16(21-15)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:16,10,11,12,1,2,13,14,3,5,4,15,6,7,8,9,20,17,21,18,19/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;s8s16;s9s15;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;3.2531,1.8656,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;4.1207,2.3629,0;3.2618,3.8705,0;1.0953,7.6551,0;2.0788,7.4738,0;.4421,6.8978,0;2.4124,6.5256,0;.7758,5.9496,0;1.7627,5.7587,0;5.8527,2.3528,0;0,2.0104,0;2.3857,3.3782,0;4.1293,3.3629,0;4.9838,1.8579,0;3.2705,4.8705,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2509,1.3656,0;-1.3012,1.7514,0;.6652,7.9101,0;1.2709,8.1232,0;2.0831,7.9737,0;2.572,7.5558,0;.0062,6.6529,0;.1256,7.2849,0;2.8476,6.7718,0;2.7312,6.1404,0;.7685,5.4497,0;.2824,5.869,0;1.5857,5.291,0;5.6052,2.7873,0;6.1002,1.9184,0;6.2872,2.6003,0;4.9808,1.3579,0;3.7057,5.1167,0;

Duplicates CHEMBL5195424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195424.sdf

Formula	C₁₆H₂₁N₅
MW	283.38
InChIKey	AIWRGGBJTVUXNK-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	56.02682
PM7_Total_Energy_ev	-3179.6361
PM7_Electronic_Energy_ev	-24107.70814
PM7_Dipole_Debye	1.07423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	322.7
PM7_COSMO_Volue_cubic_ang	355.13
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.7180594575799724
OPENEYE_Name	~{N}2-cyclohexyl-~{N}4-methyl-6-(2-pyridyl)pyrimidine-2,4-diamine
SMILES	c1ccnc(c1)c2cc(nc(n2)NC3CCCCC3)NC
Canonical_SMILES	CNc1nc(NC2CCCCC2)nc(c1)c1ccccn1
InChI	1/C16H21N5/c1-17-15-11-14(13-9-5-6-10-18-13)20-16(21-15)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/c1-17-15-11-14(13-9-5-6-10-18-13)20-16(21-15)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:16,10,11,12,1,2,13,14,3,5,4,15,6,7,8,9,20,17,21,18,19/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;s8s16;s9s15;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;3.2531,1.8656,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;4.1207,2.3629,0;3.2618,3.8705,0;1.0953,7.6551,0;2.0788,7.4738,0;.4421,6.8978,0;2.4124,6.5256,0;.7758,5.9496,0;1.7627,5.7587,0;5.8527,2.3528,0;0,2.0104,0;2.3857,3.3782,0;4.1293,3.3629,0;4.9838,1.8579,0;3.2705,4.8705,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2509,1.3656,0;-1.3012,1.7514,0;.6652,7.9101,0;1.2709,8.1232,0;2.0831,7.9737,0;2.572,7.5558,0;.0062,6.6529,0;.1256,7.2849,0;2.8476,6.7718,0;2.7312,6.1404,0;.7685,5.4497,0;.2824,5.869,0;1.5857,5.291,0;5.6052,2.7873,0;6.1002,1.9184,0;6.2872,2.6003,0;4.9808,1.3579,0;3.7057,5.1167,0;
Duplicates	CHEMBL5195424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195424.sdf