CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198370_m2 (2541293)

Formula C₁₀H₁₃N₄O₂

MW 221.24

InChIKey SCRSHWQJTDKIKO-RLFXTJBPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 1.7657

PSA 101.13

MR 59.8154

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.20909

PM7_Total_Energy_ev -2741.04754

PM7_Electronic_Energy_ev -16627.06357

PM7_Dipole_Debye 20.37128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.946

PM7_LUMO_Energy_ev 3.268

PM7_COSMO_Area_square_ang 244.13

PM7_COSMO_Volue_cubic_ang 256.96

PM7_Electron_Affinity_ev -3.268

PM7_Ionization_Energy_ev 4.946

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -0.839

PM7_Electronigativity_ev 0.839

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 0.08569771122473825

OPENEYE_Name 3-amino-5-(cyclopentylamino)pyrazine-2-carboxylate

SMILES c1c(nc(c(n1)C(=O)[O-])N)NC2CCCC2

Canonical_SMILES OC(=O)c1ncc(nc1N)NC1CCCC1

InChI 1/C10H14N4O2/c11-9-8(10(15)16)12-5-7(14-9)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,15,16)(H3,11,13,14)/p-1/fC10H13N4O2/h13H,11H2/q-1

InChI_3D 1S/C10H14N4O2/c11-9-8(10(15)16)12-5-7(14-9)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,15,16)(H3,11,13,14)

AuxInfo 1/1/N:6,7,8,9,1,10,3,2,4,5,13,11,14,12,15,16/E:(1,2)(3,4)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCNNNNO-OHHHHHHHHHHHHH/rB:;d1;s2;s2;;s6;s6;s7;s8s9;s1d2;s3d4;s4;s3s10;s5;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6001,-.5012,0;-3.7836,1.4283,0;-3.9906,.4483,0;-2.788,1.5364,0;-3.1191,-.0512,0;-2.3805,.6232,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-.4327,-.2506,0;-4.2809,1.4795,0;-3.7849,1.9283,0;-4.1928,-.009,0;-4.4664,.6019,0;-2.8933,2.0252,0;-2.3128,1.6918,0;-2.7457,-.3837,0;-3.4112,-.457,0;-2.0846,.2202,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8689,2.0026,0;

Duplicates CHEMBL5198370_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198370_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198370_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198370_m2.sdf

Formula	C₁₀H₁₃N₄O₂
MW	221.24
InChIKey	SCRSHWQJTDKIKO-RLFXTJBPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	1.7657
PSA	101.13
MR	59.8154
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.20909
PM7_Total_Energy_ev	-2741.04754
PM7_Electronic_Energy_ev	-16627.06357
PM7_Dipole_Debye	20.37128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.946
PM7_LUMO_Energy_ev	3.268
PM7_COSMO_Area_square_ang	244.13
PM7_COSMO_Volue_cubic_ang	256.96
PM7_Electron_Affinity_ev	-3.268
PM7_Ionization_Energy_ev	4.946
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-0.839
PM7_Electronigativity_ev	0.839
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	0.08569771122473825
OPENEYE_Name	3-amino-5-(cyclopentylamino)pyrazine-2-carboxylate
SMILES	c1c(nc(c(n1)C(=O)[O-])N)NC2CCCC2
Canonical_SMILES	OC(=O)c1ncc(nc1N)NC1CCCC1
InChI	1/C10H14N4O2/c11-9-8(10(15)16)12-5-7(14-9)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,15,16)(H3,11,13,14)/p-1/fC10H13N4O2/h13H,11H2/q-1
InChI_3D	1S/C10H14N4O2/c11-9-8(10(15)16)12-5-7(14-9)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,15,16)(H3,11,13,14)
AuxInfo	1/1/N:6,7,8,9,1,10,3,2,4,5,13,11,14,12,15,16/E:(1,2)(3,4)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCNNNNO-OHHHHHHHHHHHHH/rB:;d1;s2;s2;;s6;s6;s7;s8s9;s1d2;s3d4;s4;s3s10;s5;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6001,-.5012,0;-3.7836,1.4283,0;-3.9906,.4483,0;-2.788,1.5364,0;-3.1191,-.0512,0;-2.3805,.6232,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-.4327,-.2506,0;-4.2809,1.4795,0;-3.7849,1.9283,0;-4.1928,-.009,0;-4.4664,.6019,0;-2.8933,2.0252,0;-2.3128,1.6918,0;-2.7457,-.3837,0;-3.4112,-.457,0;-2.0846,.2202,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8689,2.0026,0;
Duplicates	CHEMBL5198370_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198370_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198370_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198370_m2.sdf