CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185862_m2 (2527671)

Formula C₁₁H₇N₂O₂

MW 199.19

InChIKey XFUQDWCBZGEUNR-FIDVMZHSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.8418

PSA 63.08

MR 54.4273

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.12794

PM7_Total_Energy_ev -2409.39247

PM7_Electronic_Energy_ev -12950.85347

PM7_Dipole_Debye 15.9023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.205

PM7_LUMO_Energy_ev 1.93

PM7_COSMO_Area_square_ang 221.5

PM7_COSMO_Volue_cubic_ang 229.07

PM7_Electron_Affinity_ev -1.93

PM7_Ionization_Energy_ev 5.205

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -1.6375

PM7_Electronigativity_ev 1.6375

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 0.3758102662929222

OPENEYE_Name 6-phenylpyrazine-2-carboxylate

SMILES c1ccc(cc1)c2cncc(n2)C(=O)[O-]

Canonical_SMILES OC(=O)c1cncc(n1)c1ccccc1

InChI 1/C11H8N2O2/c14-11(15)10-7-12-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)/p-1/fC11H7N2O2/q-1

InChI_3D 1S/C11H8N2O2/c14-11(15)10-7-12-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(14,15)/F:m/E:m/rA:22nCCCCCCCCCCCNNO-OHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s7;s10;s6d7;s9d10;s11;d11;s1;s2;s3;s4;s5;s6;s7;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;;1.7348,0,0;-.8675,1.5026,0;0,1.0051,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6052,2.5026,0;3.4668,1.0001,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;

Duplicates CHEMBL5185862_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185862_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185862_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185862_m2.sdf

Formula	C₁₁H₇N₂O₂
MW	199.19
InChIKey	XFUQDWCBZGEUNR-FIDVMZHSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.8418
PSA	63.08
MR	54.4273
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.12794
PM7_Total_Energy_ev	-2409.39247
PM7_Electronic_Energy_ev	-12950.85347
PM7_Dipole_Debye	15.9023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.205
PM7_LUMO_Energy_ev	1.93
PM7_COSMO_Area_square_ang	221.5
PM7_COSMO_Volue_cubic_ang	229.07
PM7_Electron_Affinity_ev	-1.93
PM7_Ionization_Energy_ev	5.205
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-1.6375
PM7_Electronigativity_ev	1.6375
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	0.3758102662929222
OPENEYE_Name	6-phenylpyrazine-2-carboxylate
SMILES	c1ccc(cc1)c2cncc(n2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cncc(n1)c1ccccc1
InChI	1/C11H8N2O2/c14-11(15)10-7-12-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)/p-1/fC11H7N2O2/q-1
InChI_3D	1S/C11H8N2O2/c14-11(15)10-7-12-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(14,15)/F:m/E:m/rA:22nCCCCCCCCCCCNNO-OHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s7;s10;s6d7;s9d10;s11;d11;s1;s2;s3;s4;s5;s6;s7;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;;1.7348,0,0;-.8675,1.5026,0;0,1.0051,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6052,2.5026,0;3.4668,1.0001,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;
Duplicates	CHEMBL5185862_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185862_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185862_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185862_m2.sdf