CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189498_m2 (2531582)

Formula C₁₀H₁₄N₃O₂

MW 208.24

InChIKey SRHVTBITALVVCV-YTEPHMMTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 1.267

PSA 66.32

MR 57.6193

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.24659

PM7_Total_Energy_ev -2567.58353

PM7_Electronic_Energy_ev -15873.37841

PM7_Dipole_Debye 11.0812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.042

PM7_LUMO_Energy_ev 2.95

PM7_COSMO_Area_square_ang 237.24

PM7_COSMO_Volue_cubic_ang 261.13

PM7_Electron_Affinity_ev -2.95

PM7_Ionization_Energy_ev 5.042

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -1.046

PM7_Electronigativity_ev 1.046

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 0.1369014014014014

OPENEYE_Name 3-[isobutyl(methyl)amino]pyrazine-2-carboxylate

SMILES c1cnc(c(n1)C(=O)[O-])N(C)CC(C)C

Canonical_SMILES CC(CN(c1nccnc1C(=O)O)C)C

InChI 1/C10H15N3O2/c1-7(2)6-13(3)9-8(10(14)15)11-4-5-12-9/h4-5,7H,6H2,1-3H3,(H,14,15)/p-1/fC10H14N3O2/q-1

InChI_3D 1S/C10H15N3O2/c1-7(2)6-13(3)9-8(10(14)15)11-4-5-12-9/h4-5,7H,6H2,1-3H3,(H,14,15)

AuxInfo 1/1/N:6,7,8,1,2,9,10,3,4,5,11,12,13,14,15/E:(1,2)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCNNNO-OHHHHHHHHHHHHHH/rB:d1;;s3;s3;;;;;s6s7s9;s1d3;s2d4;s4s8s9;s5;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;1.6081,3.5055,0;2.6109,4.5026,0;3.4668,1.0001,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.1158,-.3783,0;3.2477,-1.8771,0;-.4327,-.2506,0;-.4337,1.2538,0;1.6095,4.0055,0;1.6066,3.0055,0;1.1081,3.5069,0;2.1109,4.504,0;3.1109,4.5011,0;2.6124,5.0026,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;3.1052,2.5011,0;2.1052,2.504,0;3.108,3.5011,0;

Duplicates CHEMBL5189498_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189498_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189498_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189498_m2.sdf

Formula	C₁₀H₁₄N₃O₂
MW	208.24
InChIKey	SRHVTBITALVVCV-YTEPHMMTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	1.267
PSA	66.32
MR	57.6193
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.24659
PM7_Total_Energy_ev	-2567.58353
PM7_Electronic_Energy_ev	-15873.37841
PM7_Dipole_Debye	11.0812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.042
PM7_LUMO_Energy_ev	2.95
PM7_COSMO_Area_square_ang	237.24
PM7_COSMO_Volue_cubic_ang	261.13
PM7_Electron_Affinity_ev	-2.95
PM7_Ionization_Energy_ev	5.042
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-1.046
PM7_Electronigativity_ev	1.046
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	0.1369014014014014
OPENEYE_Name	3-[isobutyl(methyl)amino]pyrazine-2-carboxylate
SMILES	c1cnc(c(n1)C(=O)[O-])N(C)CC(C)C
Canonical_SMILES	CC(CN(c1nccnc1C(=O)O)C)C
InChI	1/C10H15N3O2/c1-7(2)6-13(3)9-8(10(14)15)11-4-5-12-9/h4-5,7H,6H2,1-3H3,(H,14,15)/p-1/fC10H14N3O2/q-1
InChI_3D	1S/C10H15N3O2/c1-7(2)6-13(3)9-8(10(14)15)11-4-5-12-9/h4-5,7H,6H2,1-3H3,(H,14,15)
AuxInfo	1/1/N:6,7,8,1,2,9,10,3,4,5,11,12,13,14,15/E:(1,2)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCNNNO-OHHHHHHHHHHHHHH/rB:d1;;s3;s3;;;;;s6s7s9;s1d3;s2d4;s4s8s9;s5;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;1.6081,3.5055,0;2.6109,4.5026,0;3.4668,1.0001,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.1158,-.3783,0;3.2477,-1.8771,0;-.4327,-.2506,0;-.4337,1.2538,0;1.6095,4.0055,0;1.6066,3.0055,0;1.1081,3.5069,0;2.1109,4.504,0;3.1109,4.5011,0;2.6124,5.0026,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;3.1052,2.5011,0;2.1052,2.504,0;3.108,3.5011,0;
Duplicates	CHEMBL5189498_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189498_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189498_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189498_m2.sdf