CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196532_m2 (2539331)

Formula C₁₀H₁₂N₃O₂

MW 206.22

InChIKey NXWCYHNKGVEBFQ-FNNPSTMENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.6023

PSA 75.11

MR 55.411

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.20636

PM7_Total_Energy_ev -2541.08647

PM7_Electronic_Energy_ev -15259.5653

PM7_Dipole_Debye 12.42486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.081

PM7_LUMO_Energy_ev 3.029

PM7_COSMO_Area_square_ang 226.25

PM7_COSMO_Volue_cubic_ang 244.5

PM7_Electron_Affinity_ev -3.029

PM7_Ionization_Energy_ev 5.081

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -1.026

PM7_Electronigativity_ev 1.026

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 0.12979975339087546

OPENEYE_Name 3-(cyclopentylamino)pyrazine-2-carboxylate

SMILES c1cnc(c(n1)C(=O)[O-])NC2CCCC2

Canonical_SMILES OC(=O)c1nccnc1NC1CCCC1

InChI 1/C10H13N3O2/c14-10(15)8-9(12-6-5-11-8)13-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)(H,14,15)/p-1/fC10H12N3O2/h13H/q-1

InChI_3D 1S/C10H13N3O2/c14-10(15)8-9(12-6-5-11-8)13-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:6,7,8,9,1,2,10,3,4,5,11,12,13,14,15/E:(1,2)(3,4)(14,15)/F:m/E:m/rA:27nCCCCCCCCCCNNNO-OHHHHHHHHHHHH/rB:d1;;s3;s3;;s6;s6;s7;s8s9;s1d3;s2d4;s4s10;s5;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-.4327,-.2506,0;-.4337,1.2538,0;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;3.0346,1.2513,0;

Duplicates CHEMBL5196532_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196532_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196532_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196532_m2.sdf

Formula	C₁₀H₁₂N₃O₂
MW	206.22
InChIKey	NXWCYHNKGVEBFQ-FNNPSTMENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.6023
PSA	75.11
MR	55.411
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.20636
PM7_Total_Energy_ev	-2541.08647
PM7_Electronic_Energy_ev	-15259.5653
PM7_Dipole_Debye	12.42486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.081
PM7_LUMO_Energy_ev	3.029
PM7_COSMO_Area_square_ang	226.25
PM7_COSMO_Volue_cubic_ang	244.5
PM7_Electron_Affinity_ev	-3.029
PM7_Ionization_Energy_ev	5.081
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-1.026
PM7_Electronigativity_ev	1.026
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	0.12979975339087546
OPENEYE_Name	3-(cyclopentylamino)pyrazine-2-carboxylate
SMILES	c1cnc(c(n1)C(=O)[O-])NC2CCCC2
Canonical_SMILES	OC(=O)c1nccnc1NC1CCCC1
InChI	1/C10H13N3O2/c14-10(15)8-9(12-6-5-11-8)13-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)(H,14,15)/p-1/fC10H12N3O2/h13H/q-1
InChI_3D	1S/C10H13N3O2/c14-10(15)8-9(12-6-5-11-8)13-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:6,7,8,9,1,2,10,3,4,5,11,12,13,14,15/E:(1,2)(3,4)(14,15)/F:m/E:m/rA:27nCCCCCCCCCCNNNO-OHHHHHHHHHHHH/rB:d1;;s3;s3;;s6;s6;s7;s8s9;s1d3;s2d4;s4s10;s5;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-.4327,-.2506,0;-.4337,1.2538,0;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;3.0346,1.2513,0;
Duplicates	CHEMBL5196532_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196532_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196532_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196532_m2.sdf