CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37846 (12181)

Formula C₆H₅N₃

MW 119.13

InChIKey MBVAHHOKMIRXLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.7293

PSA 30.19

MR 32.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.95393

PM7_Total_Energy_ev -1361.54831

PM7_Electronic_Energy_ev -6231.80637

PM7_Dipole_Debye 4.05942

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 143.58

PM7_COSMO_Volue_cubic_ang 136.83

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -5.427

PM7_Electronigativity_ev 5.427

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 3.363673937871174

OPENEYE_Name imidazo[1,2-a]pyrazine

SMILES c1cn2c(n1)cncc2

Canonical_SMILES n1ccn2c(c1)ncc2

InChI 1/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H

InChI_3D 1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H

AuxInfo 1/0/N:5,1,6,2,4,3,8,7,9/rA:14nCCCCCCNNNHHHHH/rB:d1;;s3;;d5;s1d3;d4s5;s2s3s6;s1;s2;s4;s5;s6;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.7858,-.5036,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;

Duplicates ChEBI37846

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37846.sdf

Formula	C₆H₅N₃
MW	119.13
InChIKey	MBVAHHOKMIRXLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.7293
PSA	30.19
MR	32.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.95393
PM7_Total_Energy_ev	-1361.54831
PM7_Electronic_Energy_ev	-6231.80637
PM7_Dipole_Debye	4.05942
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	143.58
PM7_COSMO_Volue_cubic_ang	136.83
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-5.427
PM7_Electronigativity_ev	5.427
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	3.363673937871174
OPENEYE_Name	imidazo[1,2-a]pyrazine
SMILES	c1cn2c(n1)cncc2
Canonical_SMILES	n1ccn2c(c1)ncc2
InChI	1/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H
InChI_3D	1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H
AuxInfo	1/0/N:5,1,6,2,4,3,8,7,9/rA:14nCCCCCCNNNHHHHH/rB:d1;;s3;;d5;s1d3;d4s5;s2s3s6;s1;s2;s4;s5;s6;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.7858,-.5036,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;
Duplicates	ChEBI37846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37846.sdf