CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107530 (8047)

Formula C₁₇H₂₀BrN₅O₂

MW 406.28

InChIKey HPMKMPNNTLGDLY-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.5761

PSA 102.49

MR 102.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.44806

PM7_Total_Energy_ev -4099.88766

PM7_Electronic_Energy_ev -32013.15658

PM7_Dipole_Debye 3.52544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 370.18

PM7_COSMO_Volue_cubic_ang 429.03

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 3.3723757477408682

OPENEYE_Name ~{N}2-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitroso-pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)Br)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N

Canonical_SMILES O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1cccc(c1)Br

InChI 1/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)/f/h20H,19H2

InChI_3D 1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)

AuxInfo 1/1/N:11,12,13,1,14,15,3,2,4,17,16,7,6,5,8,9,10,25,21,22,18,19,20,23,24/E:(2,3)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13;s14s15;s16;s8d10;d9s10;s5;s8;s6s10;d20;s9s17;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s21;s21;s22;/rC:5.2018,.9976,0;4.3351,1.4963,0;5.2004,-.0076,0;3.4654,-.0051,0;;3.4668,1.0001,0;4.3322,-.5141,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;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;2.6023,1.5026,0;-.864,-1.5012,0;.8674,-1.4976,0;4.3307,-1.5141,0;5.6349,1.2476,0;4.3358,1.9963,0;5.6338,-.2569,0;3.0313,-.2532,0;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;2.6037,2.0026,0;

Duplicates CHEMBL107530

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107530.sdf

Formula	C₁₇H₂₀BrN₅O₂
MW	406.28
InChIKey	HPMKMPNNTLGDLY-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.5761
PSA	102.49
MR	102.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.44806
PM7_Total_Energy_ev	-4099.88766
PM7_Electronic_Energy_ev	-32013.15658
PM7_Dipole_Debye	3.52544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	370.18
PM7_COSMO_Volue_cubic_ang	429.03
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	3.3723757477408682
OPENEYE_Name	~{N}2-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitroso-pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)Br)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N
Canonical_SMILES	O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1cccc(c1)Br
InChI	1/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)/f/h20H,19H2
InChI_3D	1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)
AuxInfo	1/1/N:11,12,13,1,14,15,3,2,4,17,16,7,6,5,8,9,10,25,21,22,18,19,20,23,24/E:(2,3)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13;s14s15;s16;s8d10;d9s10;s5;s8;s6s10;d20;s9s17;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s21;s21;s22;/rC:5.2018,.9976,0;4.3351,1.4963,0;5.2004,-.0076,0;3.4654,-.0051,0;;3.4668,1.0001,0;4.3322,-.5141,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;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;2.6023,1.5026,0;-.864,-1.5012,0;.8674,-1.4976,0;4.3307,-1.5141,0;5.6349,1.2476,0;4.3358,1.9963,0;5.6338,-.2569,0;3.0313,-.2532,0;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;2.6037,2.0026,0;
Duplicates	CHEMBL107530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107530.sdf