CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192389 (2534762)

Formula C₆H₆BrN₅

MW 228.05

InChIKey AOVWLHFPQGGIAW-MLRYSLRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.2301

PSA 66.49

MR 48.6894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.37107

PM7_Total_Energy_ev -1969.57711

PM7_Electronic_Energy_ev -10185.04428

PM7_Dipole_Debye 4.69045

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 197.28

PM7_COSMO_Volue_cubic_ang 196.53

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 2.9673895061728395

OPENEYE_Name 3-bromo-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1nc2c(c(n1)NC)n[nH]c2Br

Canonical_SMILES CNc1ncnc2c1n[nH]c2Br

InChI 1/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)/f/h8,12H

InChI_3D 1S/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)

AuxInfo 1/1/N:6,1,3,2,5,4,12,11,7,8,9,10/F:m/rA:18nCCCCCCNNNNNBrHHHHHH/rB:;s2;s2;d3;;d1s3;s1d4;d2;s5s9;s4s6;s5;s1;s6;s6;s6;s10;s11;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-1.8263,0;.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;2.1348,-2.7774,0;-1.3007,-1.7643,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;2.9178,-1.0115,0;-.433,1.25,0;

Duplicates CHEMBL5192389

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192389.sdf

Formula	C₆H₆BrN₅
MW	228.05
InChIKey	AOVWLHFPQGGIAW-MLRYSLRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.2301
PSA	66.49
MR	48.6894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.37107
PM7_Total_Energy_ev	-1969.57711
PM7_Electronic_Energy_ev	-10185.04428
PM7_Dipole_Debye	4.69045
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	197.28
PM7_COSMO_Volue_cubic_ang	196.53
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	2.9673895061728395
OPENEYE_Name	3-bromo-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1nc2c(c(n1)NC)n[nH]c2Br
Canonical_SMILES	CNc1ncnc2c1n[nH]c2Br
InChI	1/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)/f/h8,12H
InChI_3D	1S/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)
AuxInfo	1/1/N:6,1,3,2,5,4,12,11,7,8,9,10/F:m/rA:18nCCCCCCNNNNNBrHHHHHH/rB:;s2;s2;d3;;d1s3;s1d4;d2;s5s9;s4s6;s5;s1;s6;s6;s6;s10;s11;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-1.8263,0;.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;2.1348,-2.7774,0;-1.3007,-1.7643,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;2.9178,-1.0115,0;-.433,1.25,0;
Duplicates	CHEMBL5192389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192389.sdf