CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103111_t0 (3205)

Formula C₁₄H₁₄N₄O₃

MW 286.29

InChIKey BQYIXOPJPLGCRZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.1377

PSA 107.7

MR 76.317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.97201

PM7_Total_Energy_ev -3537.51985

PM7_Electronic_Energy_ev -23334.87931

PM7_Dipole_Debye 6.26814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 308.53

PM7_COSMO_Volue_cubic_ang 325.9

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.4625650450336165

OPENEYE_Name ~{N}-[(~{E})-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methyleneamino]pyridine-4-carboxamide

SMILES c1cnccc1C(=O)NN=Cc2c(cnc(c2O)C)CO

Canonical_SMILES OCc1cnc(c(c1/C=N/NC(=O)c1ccncc1)O)C

InChI 1/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+

AuxInfo 1/1/N:13,1,2,3,4,5,11,14,10,6,8,7,9,12,15,16,17,18,21,20,19/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;d7;s9;s7;s6;s10;s8;s3d4;s5d10;w11;s12s17;d12;s9;s14;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;;1.7321,-4,0;2.5996,-4.4975,0;.8646,-4.4975,0;.8646,-5.5027,0;1.7321,-3,0;0,-1,0;-.0029,-6.0001,0;3.4648,-3.9962,0;0,2.0104,0;1.7321,-6.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;-.0007,-3.9962,0;4.3301,-3.495,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;2.1651,-2.75,0;.2458,-6.4339,0;-.2517,-5.5664,0;-.4367,-6.2489,0;3.2142,-3.5636,0;3.7155,-4.4289,0;1.299,-1.25,0;-.4341,-4.2456,0;4.3294,-2.995,0;

Duplicates CHEMBL103111_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t0.sdf

Formula	C₁₄H₁₄N₄O₃
MW	286.29
InChIKey	BQYIXOPJPLGCRZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.1377
PSA	107.7
MR	76.317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.97201
PM7_Total_Energy_ev	-3537.51985
PM7_Electronic_Energy_ev	-23334.87931
PM7_Dipole_Debye	6.26814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	308.53
PM7_COSMO_Volue_cubic_ang	325.9
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.4625650450336165
OPENEYE_Name	~{N}-[(~{E})-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methyleneamino]pyridine-4-carboxamide
SMILES	c1cnccc1C(=O)NN=Cc2c(cnc(c2O)C)CO
Canonical_SMILES	OCc1cnc(c(c1/C=N/NC(=O)c1ccncc1)O)C
InChI	1/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+
AuxInfo	1/1/N:13,1,2,3,4,5,11,14,10,6,8,7,9,12,15,16,17,18,21,20,19/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;d7;s9;s7;s6;s10;s8;s3d4;s5d10;w11;s12s17;d12;s9;s14;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;;1.7321,-4,0;2.5996,-4.4975,0;.8646,-4.4975,0;.8646,-5.5027,0;1.7321,-3,0;0,-1,0;-.0029,-6.0001,0;3.4648,-3.9962,0;0,2.0104,0;1.7321,-6.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;-.0007,-3.9962,0;4.3301,-3.495,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;2.1651,-2.75,0;.2458,-6.4339,0;-.2517,-5.5664,0;-.4367,-6.2489,0;3.2142,-3.5636,0;3.7155,-4.4289,0;1.299,-1.25,0;-.4341,-4.2456,0;4.3294,-2.995,0;
Duplicates	CHEMBL103111_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t0.sdf