CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112349_t1 (13526)

Formula C₁₂H₁₄N₄O₂

MW 246.27

InChIKey ZYTIQQFPFFXMKP-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.3189

PSA 79.9

MR 66.2619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.97529

PM7_Total_Energy_ev -2997.73923

PM7_Electronic_Energy_ev -18662.71833

PM7_Dipole_Debye 4.51443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 278.28

PM7_COSMO_Volue_cubic_ang 291.8

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 3.0252169938076876

OPENEYE_Name methyl 6-[2-(1~{H}-imidazol-5-yl)ethylamino]pyridine-3-carboxylate

SMILES c1cc(ncc1C(=O)OC)NCCc2cnc[nH]2

Canonical_SMILES COC(=O)c1ccc(nc1)NCCc1cnc[nH]1

InChI 1/C12H14N4O2/c1-18-12(17)9-2-3-11(15-6-9)14-5-4-10-7-13-8-16-10/h2-3,6-8H,4-5H2,1H3,(H,13,16)(H,14,15)/f/h14,16H

InChI_3D 1S/C12H14N4O2/c1-18-12(17)9-2-3-11(15-6-9)14-5-4-10-7-13-8-16-10/h2-3,6-8H,4-5H2,1H3,(H,13,16)(H,14,15)

AuxInfo 1/1/N:10,1,2,11,12,3,4,5,6,7,8,9,15,16,13,14,17,18/F:m/rA:32nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s6;;s7;s11;s3d8;s5s7;s4d5;s8s12;d9;s9s10;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s14;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;-5.2422,.8993,0;-5.4093,-.7139,0;.8675,.4975,0;-4.3286,.4925,0;-.8675,1.5027,0;1.7328,-.0038,0;3.4648,-.0063,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-4.4272,-.5029,0;-5.9103,.1534,0;-1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-5.3467,1.3883,0;-5.6121,-1.1709,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.0543,-.8359,0;-1.7365,2.5001,0;

Duplicates CHEMBL112349_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112349_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112349_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112349_t1.sdf

Formula	C₁₂H₁₄N₄O₂
MW	246.27
InChIKey	ZYTIQQFPFFXMKP-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.3189
PSA	79.9
MR	66.2619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.97529
PM7_Total_Energy_ev	-2997.73923
PM7_Electronic_Energy_ev	-18662.71833
PM7_Dipole_Debye	4.51443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	278.28
PM7_COSMO_Volue_cubic_ang	291.8
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	3.0252169938076876
OPENEYE_Name	methyl 6-[2-(1~{H}-imidazol-5-yl)ethylamino]pyridine-3-carboxylate
SMILES	c1cc(ncc1C(=O)OC)NCCc2cnc[nH]2
Canonical_SMILES	COC(=O)c1ccc(nc1)NCCc1cnc[nH]1
InChI	1/C12H14N4O2/c1-18-12(17)9-2-3-11(15-6-9)14-5-4-10-7-13-8-16-10/h2-3,6-8H,4-5H2,1H3,(H,13,16)(H,14,15)/f/h14,16H
InChI_3D	1S/C12H14N4O2/c1-18-12(17)9-2-3-11(15-6-9)14-5-4-10-7-13-8-16-10/h2-3,6-8H,4-5H2,1H3,(H,13,16)(H,14,15)
AuxInfo	1/1/N:10,1,2,11,12,3,4,5,6,7,8,9,15,16,13,14,17,18/F:m/rA:32nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s6;;s7;s11;s3d8;s5s7;s4d5;s8s12;d9;s9s10;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s14;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;-5.2422,.8993,0;-5.4093,-.7139,0;.8675,.4975,0;-4.3286,.4925,0;-.8675,1.5027,0;1.7328,-.0038,0;3.4648,-.0063,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-4.4272,-.5029,0;-5.9103,.1534,0;-1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-5.3467,1.3883,0;-5.6121,-1.1709,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.0543,-.8359,0;-1.7365,2.5001,0;
Duplicates	CHEMBL112349_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112349_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112349_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112349_t1.sdf