CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111902 (13002)

Formula C₆H₅BrN₄

MW 213.04

InChIKey PPVWNYGAZJHXFQ-FSHFIPFONA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.6552

PSA 56.21

MR 45.0914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.90913

PM7_Total_Energy_ev -1770.57212

PM7_Electronic_Energy_ev -8780.78555

PM7_Dipole_Debye 1.26124

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 181.66

PM7_COSMO_Volue_cubic_ang 180.88

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.887827602905569

OPENEYE_Name 6-bromoimidazo[1,2-a]pyrazin-8-amine

SMILES c1cn2c(n1)c(nc(c2)Br)N

Canonical_SMILES Brc1cn2ccnc2c(n1)N

InChI 1/C6H5BrN4/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H,(H2,8,10)/f/h8H2

InChI_3D 1S/C6H5BrN4/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H,(H2,8,10)

AuxInfo 1/1/N:1,2,4,6,5,3,11,10,7,8,9/F:m/rA:16nCCCCCCNNNNBrHHHHH/rB:d1;;;s3;d4;s1d3;d5s6;s2s3s4;s5;s6;s1;s2;s4;s10;s10;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-.8675,.4975,0;3.7858,-.5036,0;2.8483,.7865,0;.868,1.0079,0;1.3003,-2.7539,0;.4343,-2.7535,0;

Duplicates CHEMBL111902

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111902.sdf

Formula	C₆H₅BrN₄
MW	213.04
InChIKey	PPVWNYGAZJHXFQ-FSHFIPFONA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.6552
PSA	56.21
MR	45.0914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.90913
PM7_Total_Energy_ev	-1770.57212
PM7_Electronic_Energy_ev	-8780.78555
PM7_Dipole_Debye	1.26124
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	181.66
PM7_COSMO_Volue_cubic_ang	180.88
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.887827602905569
OPENEYE_Name	6-bromoimidazo[1,2-a]pyrazin-8-amine
SMILES	c1cn2c(n1)c(nc(c2)Br)N
Canonical_SMILES	Brc1cn2ccnc2c(n1)N
InChI	1/C6H5BrN4/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H,(H2,8,10)/f/h8H2
InChI_3D	1S/C6H5BrN4/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H,(H2,8,10)
AuxInfo	1/1/N:1,2,4,6,5,3,11,10,7,8,9/F:m/rA:16nCCCCCCNNNNBrHHHHH/rB:d1;;;s3;d4;s1d3;d5s6;s2s3s4;s5;s6;s1;s2;s4;s10;s10;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-.8675,.4975,0;3.7858,-.5036,0;2.8483,.7865,0;.868,1.0079,0;1.3003,-2.7539,0;.4343,-2.7535,0;
Duplicates	CHEMBL111902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111902.sdf