CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111812 (12902)

Formula C₆H₆N₄

MW 134.14

InChIKey RZLXZEJRGRNLQR-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

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 -0.01

logP 0.8927

PSA 56.21

MR 37.3914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.68843

PM7_Total_Energy_ev -1561.65402

PM7_Electronic_Energy_ev -7605.70207

PM7_Dipole_Debye 1.36543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 156.54

PM7_COSMO_Volue_cubic_ang 150.82

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.5916086788642034

OPENEYE_Name imidazo[1,2-a]pyrazin-8-amine

SMILES c1cn2c(n1)c(ncc2)N

Canonical_SMILES Nc1nccn2c1ncc2

InChI 1/C6H6N4/c7-5-6-9-2-4-10(6)3-1-8-5/h1-4H,(H2,7,8)/f/h7H2

InChI_3D 1S/C6H6N4/c7-5-6-9-2-4-10(6)3-1-8-5/h1-4H,(H2,7,8)

AuxInfo 1/1/N:4,1,5,2,6,3,10,8,7,9/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:d1;;;d4;s3;s1d3;s4d6;s2s3s5;s6;s1;s2;s4;s5;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;3.7858,-.5036,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;1.3003,-2.7539,0;.4343,-2.7535,0;

Duplicates CHEMBL111812

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111812.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	RZLXZEJRGRNLQR-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
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	-0.01
logP	0.8927
PSA	56.21
MR	37.3914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.68843
PM7_Total_Energy_ev	-1561.65402
PM7_Electronic_Energy_ev	-7605.70207
PM7_Dipole_Debye	1.36543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	156.54
PM7_COSMO_Volue_cubic_ang	150.82
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.5916086788642034
OPENEYE_Name	imidazo[1,2-a]pyrazin-8-amine
SMILES	c1cn2c(n1)c(ncc2)N
Canonical_SMILES	Nc1nccn2c1ncc2
InChI	1/C6H6N4/c7-5-6-9-2-4-10(6)3-1-8-5/h1-4H,(H2,7,8)/f/h7H2
InChI_3D	1S/C6H6N4/c7-5-6-9-2-4-10(6)3-1-8-5/h1-4H,(H2,7,8)
AuxInfo	1/1/N:4,1,5,2,6,3,10,8,7,9/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:d1;;;d4;s3;s1d3;s4d6;s2s3s5;s6;s1;s2;s4;s5;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;3.7858,-.5036,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;1.3003,-2.7539,0;.4343,-2.7535,0;
Duplicates	CHEMBL111812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111812.sdf