CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197789 (2540682)

Formula C₁₈H₁₃BrN₄O

MW 381.23

InChIKey GUVKLCVZDPFHEZ-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 5.3293

PSA 62.83

MR 97.6484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.37562

PM7_Total_Energy_ev -3647.18722

PM7_Electronic_Energy_ev -25713.8877

PM7_Dipole_Debye 5.20921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 349.38

PM7_COSMO_Volue_cubic_ang 380.68

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.8261633611691024

OPENEYE_Name ~{N}-[4-(4-bromophenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C18H13BrN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)/f/h20,23H

InChI_3D 1S/C18H13BrN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)

AuxInfo 1/1/N:7,8,1,2,5,6,3,4,9,10,11,16,13,15,14,12,17,18,24,21,19,20,22,23/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s9;s1d2;s3d4;s5d6;s7d8;d12;s12;d11s17;s11d18;s10s17;s13s18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-5.0809,5.0746,0;-6.8159,5.0746,0;-5.0809,6.0798,0;-6.8159,6.0798,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-5.9484,6.5875,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-5.9484,7.5875,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-4.6483,4.824,0;-7.2486,4.824,0;-4.6472,6.3285,0;-7.2497,6.3285,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5197789

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197789.sdf

Formula	C₁₈H₁₃BrN₄O
MW	381.23
InChIKey	GUVKLCVZDPFHEZ-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	5.3293
PSA	62.83
MR	97.6484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.37562
PM7_Total_Energy_ev	-3647.18722
PM7_Electronic_Energy_ev	-25713.8877
PM7_Dipole_Debye	5.20921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	349.38
PM7_COSMO_Volue_cubic_ang	380.68
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.8261633611691024
OPENEYE_Name	~{N}-[4-(4-bromophenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C18H13BrN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C18H13BrN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)
AuxInfo	1/1/N:7,8,1,2,5,6,3,4,9,10,11,16,13,15,14,12,17,18,24,21,19,20,22,23/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s9;s1d2;s3d4;s5d6;s7d8;d12;s12;d11s17;s11d18;s10s17;s13s18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-5.0809,5.0746,0;-6.8159,5.0746,0;-5.0809,6.0798,0;-6.8159,6.0798,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-5.9484,6.5875,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-5.9484,7.5875,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-4.6483,4.824,0;-7.2486,4.824,0;-4.6472,6.3285,0;-7.2497,6.3285,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5197789
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197789.sdf