CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101801 (1934)

Formula C₁₈H₂₂N₆O₃

MW 370.41

InChIKey YBKLJTXDSBEVRV-VUVPTNNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 4.6128

PSA 145.58

MR 102.75

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.15864

PM7_Total_Energy_ev -4509.26755

PM7_Electronic_Energy_ev -35460.23399

PM7_Dipole_Debye 1.61125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 386.56

PM7_COSMO_Volue_cubic_ang 435.65

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.502070719682418

OPENEYE_Name 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitroso-pyrimidin-2-yl]amino]benzamide

SMILES c1cc(ccc1C(=O)N)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N

Canonical_SMILES O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N

InChI 1/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)/f/h21H,19-20H2

InChI_3D 1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,4,18,17,5,7,6,8,11,9,10,22,23,24,19,20,21,25,26,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;s5;;s12;s12;s13;s14;s15s16;s17;s8d10;d9s10;s6;s8;s11;s7s10;d11;d21;s9s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s22;s23;s23;s24;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;5.205,-.0101,0;;3.4668,1.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0696,-.5126,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;6.0667,-1.5126,0;2.6023,1.5026,0;6.937,-.0151,0;-.864,-1.5012,0;.8674,-1.4976,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;5.6329,-1.7614,0;6.499,-1.7639,0;2.6037,2.0026,0;

Duplicates CHEMBL101801

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101801.sdf

Formula	C₁₈H₂₂N₆O₃
MW	370.41
InChIKey	YBKLJTXDSBEVRV-VUVPTNNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	4.6128
PSA	145.58
MR	102.75
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.15864
PM7_Total_Energy_ev	-4509.26755
PM7_Electronic_Energy_ev	-35460.23399
PM7_Dipole_Debye	1.61125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	386.56
PM7_COSMO_Volue_cubic_ang	435.65
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.502070719682418
OPENEYE_Name	4-[[4-amino-6-(cyclohexylmethoxy)-5-nitroso-pyrimidin-2-yl]amino]benzamide
SMILES	c1cc(ccc1C(=O)N)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N
Canonical_SMILES	O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N
InChI	1/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)/f/h21H,19-20H2
InChI_3D	1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,4,18,17,5,7,6,8,11,9,10,22,23,24,19,20,21,25,26,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;s5;;s12;s12;s13;s14;s15s16;s17;s8d10;d9s10;s6;s8;s11;s7s10;d11;d21;s9s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s22;s23;s23;s24;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;5.205,-.0101,0;;3.4668,1.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0696,-.5126,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;6.0667,-1.5126,0;2.6023,1.5026,0;6.937,-.0151,0;-.864,-1.5012,0;.8674,-1.4976,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;5.6329,-1.7614,0;6.499,-1.7639,0;2.6037,2.0026,0;
Duplicates	CHEMBL101801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101801.sdf