CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185770 (2527569)

Formula C₁₉H₁₃BrCl₂N₆O

MW 492.16

InChIKey VLRHNOWITVRPKA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.4326

PSA 98.72

MR 117.411

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.61022

PM7_Total_Energy_ev -4676.23237

PM7_Electronic_Energy_ev -35802.81818

PM7_Dipole_Debye 2.37733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 422.74

PM7_COSMO_Volue_cubic_ang 477.51

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 3.808132605583393

OPENEYE_Name ~{N}-(2-amino-4-bromo-phenyl)-4-[(2,6-dichloropurin-9-yl)methyl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4Cl)Cl

Canonical_SMILES Brc1ccc(c(c1)N)NC(=O)c1ccc(cc1)Cn1cnc2c1nc(Cl)nc2Cl

InChI 1/C19H13BrCl2N6O/c20-12-5-6-14(13(23)7-12)25-18(29)11-3-1-10(2-4-11)8-28-9-24-15-16(21)26-19(22)27-17(15)28/h1-7,9H,8,23H2,(H,25,29)/f/h25H

InChI_3D 1S/C19H13BrCl2N6O/c20-12-5-6-14(13(23)7-12)25-18(29)11-3-1-10(2-4-11)8-28-9-24-15-16(21)26-19(22)27-17(15)28/h1-7,9H,8,23H2,(H,25,29)

AuxInfo 1/1/N:3,4,1,2,6,5,7,19,8,10,9,14,13,12,11,16,15,18,17,29,27,28,24,20,25,22,21,23,26/E:(1,2)(3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOClClBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;s10;d8s11;s15d17;d16s17;s8s15s19;s13;s12s18;d18;s16;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s24;s24;s25;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;3.9924,-8.4909,0;4.303,-9.4469,0;2.6529,-9.9829,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;3.0137,-8.2857,0;2.3423,-9.0269,0;3.6348,-10.1978,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3645,-8.8175,0;2.7047,-7.3347,0;4.352,-6.7995,0;0,1,0;-1.7333,-2.0149,0;3.9438,-11.1488,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.3265,-8.1188,0;4.7924,-9.5494,0;2.3172,-10.3535,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;

Duplicates CHEMBL5185770

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185770.sdf

Formula	C₁₉H₁₃BrCl₂N₆O
MW	492.16
InChIKey	VLRHNOWITVRPKA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.4326
PSA	98.72
MR	117.411
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.61022
PM7_Total_Energy_ev	-4676.23237
PM7_Electronic_Energy_ev	-35802.81818
PM7_Dipole_Debye	2.37733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	422.74
PM7_COSMO_Volue_cubic_ang	477.51
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	3.808132605583393
OPENEYE_Name	~{N}-(2-amino-4-bromo-phenyl)-4-[(2,6-dichloropurin-9-yl)methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)Br)Cn3cnc4c3nc(nc4Cl)Cl
Canonical_SMILES	Brc1ccc(c(c1)N)NC(=O)c1ccc(cc1)Cn1cnc2c1nc(Cl)nc2Cl
InChI	1/C19H13BrCl2N6O/c20-12-5-6-14(13(23)7-12)25-18(29)11-3-1-10(2-4-11)8-28-9-24-15-16(21)26-19(22)27-17(15)28/h1-7,9H,8,23H2,(H,25,29)/f/h25H
InChI_3D	1S/C19H13BrCl2N6O/c20-12-5-6-14(13(23)7-12)25-18(29)11-3-1-10(2-4-11)8-28-9-24-15-16(21)26-19(22)27-17(15)28/h1-7,9H,8,23H2,(H,25,29)
AuxInfo	1/1/N:3,4,1,2,6,5,7,19,8,10,9,14,13,12,11,16,15,18,17,29,27,28,24,20,25,22,21,23,26/E:(1,2)(3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOClClBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;s10;d8s11;s15d17;d16s17;s8s15s19;s13;s12s18;d18;s16;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s24;s24;s25;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;3.9924,-8.4909,0;4.303,-9.4469,0;2.6529,-9.9829,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;3.0137,-8.2857,0;2.3423,-9.0269,0;3.6348,-10.1978,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3645,-8.8175,0;2.7047,-7.3347,0;4.352,-6.7995,0;0,1,0;-1.7333,-2.0149,0;3.9438,-11.1488,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.3265,-8.1188,0;4.7924,-9.5494,0;2.3172,-10.3535,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;
Duplicates	CHEMBL5185770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185770.sdf