CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195218 (2537906)

Formula C₆H₅BrN₄

MW 213.04

InChIKey GORWCQUHVRKSTN-HBHMGDMRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.8838

PSA 67.59

MR 45.9931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.15303

PM7_Total_Energy_ev -1769.91993

PM7_Electronic_Energy_ev -8679.54315

PM7_Dipole_Debye 1.00796

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 181.56

PM7_COSMO_Volue_cubic_ang 180.39

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 3.0488532113212683

OPENEYE_Name 6-bromo-1~{H}-pyrazolo[4,3-b]pyridin-3-amine

SMILES c1c2c(c(n[nH]2)N)ncc1Br

Canonical_SMILES Brc1cnc2c(c1)[nH]nc2N

InChI 1/C6H5BrN4/c7-3-1-4-5(9-2-3)6(8)11-10-4/h1-2H,(H3,8,10,11)/f/h10H,8H2

InChI_3D 1S/C6H5BrN4/c7-3-1-4-5(9-2-3)6(8)11-10-4/h1-2H,(H3,8,10,11)

AuxInfo 1/1/N:1,2,5,4,3,6,11,10,7,9,8/F:m/rA:16nCCCCCCNNNNBrHHHHH/rB:;;d1s3;s1d2;s3;s2d3;d6;s4s8;s6;s5;s1;s2;s9;s10;s10;/rC:.868,1.5137,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-.8675,1.5033,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;

Duplicates CHEMBL5195218

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195218.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195218.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195218.sdf

Formula	C₆H₅BrN₄
MW	213.04
InChIKey	GORWCQUHVRKSTN-HBHMGDMRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.8838
PSA	67.59
MR	45.9931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.15303
PM7_Total_Energy_ev	-1769.91993
PM7_Electronic_Energy_ev	-8679.54315
PM7_Dipole_Debye	1.00796
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	181.56
PM7_COSMO_Volue_cubic_ang	180.39
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	3.0488532113212683
OPENEYE_Name	6-bromo-1~{H}-pyrazolo[4,3-b]pyridin-3-amine
SMILES	c1c2c(c(n[nH]2)N)ncc1Br
Canonical_SMILES	Brc1cnc2c(c1)[nH]nc2N
InChI	1/C6H5BrN4/c7-3-1-4-5(9-2-3)6(8)11-10-4/h1-2H,(H3,8,10,11)/f/h10H,8H2
InChI_3D	1S/C6H5BrN4/c7-3-1-4-5(9-2-3)6(8)11-10-4/h1-2H,(H3,8,10,11)
AuxInfo	1/1/N:1,2,5,4,3,6,11,10,7,9,8/F:m/rA:16nCCCCCCNNNNBrHHHHH/rB:;;d1s3;s1d2;s3;s2d3;d6;s4s8;s6;s5;s1;s2;s9;s10;s10;/rC:.868,1.5137,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-.8675,1.5033,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5195218
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195218.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195218.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195218.sdf