CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112383_p0 (13571)

Formula C₈H₉BrN₄O

MW 257.09

InChIKey CWUARLQLCAXMCJ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

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 1.12

logP 1.0988

PSA 62.45

MR 56.1205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.8962

PM7_Total_Energy_ev -2365.38668

PM7_Electronic_Energy_ev -13483.56656

PM7_Dipole_Debye 2.61785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 228.64

PM7_COSMO_Volue_cubic_ang 234.83

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.585403314405629

OPENEYE_Name [6-bromo-8-(methylamino)imidazo[1,2-a]pyrazin-3-yl]methanol

SMILES c1c(n2c(n1)c(nc(c2)Br)NC)CO

Canonical_SMILES CNc1nc(Br)cn2c1ncc2CO

InChI 1/C8H9BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,14H,4H2,1H3,(H,10,12)/f/h10H

InChI_3D 1S/C8H9BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,14H,4H2,1H3,(H,10,12)

AuxInfo 1/1/N:7,1,4,8,2,6,5,3,14,12,9,10,11,13/F:m/rA:23nCCCCCCCCNNNNOBrHHHHHHHHH/rB:d1;;;s3;d4;;s2;s1d3;d5s6;s2s3s4;s5s7;s8;s6;s1;s4;s7;s7;s7;s8;s8;s12;s13;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;1.7332,-3.0042,0;3.0028,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.3119,2.2131,0;-.8675,.4975,0;3.7858,-.5036,0;.868,1.0079,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;2.5273,1.4166,0;3.4784,1.1075,0;.4343,-2.7535,0;2.9773,2.5847,0;

Duplicates CHEMBL112383_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p0.sdf

Formula	C₈H₉BrN₄O
MW	257.09
InChIKey	CWUARLQLCAXMCJ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
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	1.12
logP	1.0988
PSA	62.45
MR	56.1205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.8962
PM7_Total_Energy_ev	-2365.38668
PM7_Electronic_Energy_ev	-13483.56656
PM7_Dipole_Debye	2.61785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	228.64
PM7_COSMO_Volue_cubic_ang	234.83
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.585403314405629
OPENEYE_Name	[6-bromo-8-(methylamino)imidazo[1,2-a]pyrazin-3-yl]methanol
SMILES	c1c(n2c(n1)c(nc(c2)Br)NC)CO
Canonical_SMILES	CNc1nc(Br)cn2c1ncc2CO
InChI	1/C8H9BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,14H,4H2,1H3,(H,10,12)/f/h10H
InChI_3D	1S/C8H9BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,14H,4H2,1H3,(H,10,12)
AuxInfo	1/1/N:7,1,4,8,2,6,5,3,14,12,9,10,11,13/F:m/rA:23nCCCCCCCCNNNNOBrHHHHHHHHH/rB:d1;;;s3;d4;;s2;s1d3;d5s6;s2s3s4;s5s7;s8;s6;s1;s4;s7;s7;s7;s8;s8;s12;s13;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;1.7332,-3.0042,0;3.0028,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.3119,2.2131,0;-.8675,.4975,0;3.7858,-.5036,0;.868,1.0079,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;2.5273,1.4166,0;3.4784,1.1075,0;.4343,-2.7535,0;2.9773,2.5847,0;
Duplicates	CHEMBL112383_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p0.sdf