CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188301 (2530269)

Formula C₁₃H₁₁BrN₆O

MW 347.17

InChIKey YKTLILLSZWVEMX-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 2.5997

PSA 109.58

MR 81.2713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.68552

PM7_Total_Energy_ev -3379.18213

PM7_Electronic_Energy_ev -22562.58493

PM7_Dipole_Debye 3.25503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.536

PM7_COSMO_Area_square_ang 307.56

PM7_COSMO_Volue_cubic_ang 329.52

PM7_Electron_Affinity_ev 1.536

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 3.6145767461914344

OPENEYE_Name ~{N}-[(5-amino-6-bromo-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide

SMILES c1cncnc1C(=O)NCc2cc3c([nH]2)cc(c(n3)N)Br

Canonical_SMILES O=C(c1ccncn1)NCc1cc2c([nH]1)cc(c(n2)N)Br

InChI 1/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21)/f/h17H,15H2

InChI_3D 1S/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21)

AuxInfo 1/1/N:1,4,2,3,13,5,10,8,9,6,7,11,12,21,18,14,19,15,17,16,20/F:m/rA:32nCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHH/rB:;;d1;;s2;d3s6;s3;s1;d2;d8;s9;s10;s4d5;s5d9;d6s11;s7s10;s11;s12s13;d12;s8;s1;s2;s3;s4;s5;s13;s13;s17;s18;s18;s19;/rC:7.2833,1.2301,0;2.6938,-1.3184,0;.868,.5079,0;8.2884,1.2301,0;8.2885,-.5047,0;1.736,-1.0071,0;1.736,0,0;;6.7857,.3626,0;3.2858,-.5036,0;0,-1.0058,0;5.7857,.3626,0;4.2858,-.5035,0;8.7959,.3627,0;7.2834,-.5047,0;.868,-1.5037,0;2.6938,.311,0;-.8653,-1.507,0;5.2858,-.5035,0;5.2857,1.2286,0;-.8675,.4975,0;7.0327,1.6627,0;2.8483,-1.7939,0;.868,1.0079,0;8.5371,1.6639,0;8.5373,-.9384,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.8483,.7865,0;-.8646,-2.007,0;-1.2987,-1.2576,0;5.5358,-.9365,0;

Duplicates CHEMBL5188301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188301.sdf

Formula	C₁₃H₁₁BrN₆O
MW	347.17
InChIKey	YKTLILLSZWVEMX-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	2.5997
PSA	109.58
MR	81.2713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.68552
PM7_Total_Energy_ev	-3379.18213
PM7_Electronic_Energy_ev	-22562.58493
PM7_Dipole_Debye	3.25503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.536
PM7_COSMO_Area_square_ang	307.56
PM7_COSMO_Volue_cubic_ang	329.52
PM7_Electron_Affinity_ev	1.536
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	3.6145767461914344
OPENEYE_Name	~{N}-[(5-amino-6-bromo-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide
SMILES	c1cncnc1C(=O)NCc2cc3c([nH]2)cc(c(n3)N)Br
Canonical_SMILES	O=C(c1ccncn1)NCc1cc2c([nH]1)cc(c(n2)N)Br
InChI	1/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21)/f/h17H,15H2
InChI_3D	1S/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21)
AuxInfo	1/1/N:1,4,2,3,13,5,10,8,9,6,7,11,12,21,18,14,19,15,17,16,20/F:m/rA:32nCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHH/rB:;;d1;;s2;d3s6;s3;s1;d2;d8;s9;s10;s4d5;s5d9;d6s11;s7s10;s11;s12s13;d12;s8;s1;s2;s3;s4;s5;s13;s13;s17;s18;s18;s19;/rC:7.2833,1.2301,0;2.6938,-1.3184,0;.868,.5079,0;8.2884,1.2301,0;8.2885,-.5047,0;1.736,-1.0071,0;1.736,0,0;;6.7857,.3626,0;3.2858,-.5036,0;0,-1.0058,0;5.7857,.3626,0;4.2858,-.5035,0;8.7959,.3627,0;7.2834,-.5047,0;.868,-1.5037,0;2.6938,.311,0;-.8653,-1.507,0;5.2858,-.5035,0;5.2857,1.2286,0;-.8675,.4975,0;7.0327,1.6627,0;2.8483,-1.7939,0;.868,1.0079,0;8.5371,1.6639,0;8.5373,-.9384,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.8483,.7865,0;-.8646,-2.007,0;-1.2987,-1.2576,0;5.5358,-.9365,0;
Duplicates	CHEMBL5188301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188301.sdf