CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102628_t0 (2769)

Formula C₁₆H₁₆N₄O₄

MW 328.33

InChIKey HXXGCYSHXCJKKY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.7085

PSA 113.77

MR 86.0542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.93584

PM7_Total_Energy_ev -4105.95273

PM7_Electronic_Energy_ev -30009.97799

PM7_Dipole_Debye 1.69672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 332.73

PM7_COSMO_Volue_cubic_ang 371.97

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.5345

PM7_Electronigativity_ev 5.5345

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 3.604882929269154

OPENEYE_Name [5-hydroxy-6-methyl-4-[(~{Z})-(pyridine-4-carbonylhydrazono)methyl]-3-pyridyl]methyl acetate

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

Canonical_SMILES CC(=O)OCc1cnc(c(c1/C=NNC(=O)c1ccncc1)O)C

InChI 1/C16H16N4O4/c1-10-15(22)14(13(7-18-10)9-24-11(2)21)8-19-20-16(23)12-3-5-17-6-4-12/h3-8,22H,9H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C16H16N4O4/c1-10-15(22)14(13(7-18-10)9-24-11(2)21)8-19-20-16(23)12-3-5-17-6-4-12/h3-8,22H,9H2,1-2H3,(H,20,23)/b19-8-

AuxInfo 1/1/N:14,15,1,2,3,4,5,11,16,10,13,6,8,7,9,12,17,18,19,20,22,23,21,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;d7;s9;s7;s6;;s10;s13;s8;s3d4;s5d10;w11;s12s19;d12;d13;s9;s13s16;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s20;s23;/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;-4.3287,-2.495,0;.0029,-6.0001,0;-3.4619,-1.9962,0;-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;-5.194,-1.9937,0;.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;.4367,-6.2489,0;.2517,-5.5664,0;-3.7113,-1.5629,0;-3.2126,-2.4296,0;-3.0286,-1.7469,0;-3.2142,-3.5636,0;-3.7155,-4.4289,0;-1.299,-1.25,0;.4341,-4.2456,0;

Duplicates CHEMBL102628_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t0.sdf

Formula	C₁₆H₁₆N₄O₄
MW	328.33
InChIKey	HXXGCYSHXCJKKY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.7085
PSA	113.77
MR	86.0542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.93584
PM7_Total_Energy_ev	-4105.95273
PM7_Electronic_Energy_ev	-30009.97799
PM7_Dipole_Debye	1.69672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	332.73
PM7_COSMO_Volue_cubic_ang	371.97
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.5345
PM7_Electronigativity_ev	5.5345
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	3.604882929269154
OPENEYE_Name	[5-hydroxy-6-methyl-4-[(~{Z})-(pyridine-4-carbonylhydrazono)methyl]-3-pyridyl]methyl acetate
SMILES	c1cnccc1C(=O)NN=Cc2c(cnc(c2O)C)COC(=O)C
Canonical_SMILES	CC(=O)OCc1cnc(c(c1/C=NNC(=O)c1ccncc1)O)C
InChI	1/C16H16N4O4/c1-10-15(22)14(13(7-18-10)9-24-11(2)21)8-19-20-16(23)12-3-5-17-6-4-12/h3-8,22H,9H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C16H16N4O4/c1-10-15(22)14(13(7-18-10)9-24-11(2)21)8-19-20-16(23)12-3-5-17-6-4-12/h3-8,22H,9H2,1-2H3,(H,20,23)/b19-8-
AuxInfo	1/1/N:14,15,1,2,3,4,5,11,16,10,13,6,8,7,9,12,17,18,19,20,22,23,21,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;d7;s9;s7;s6;;s10;s13;s8;s3d4;s5d10;w11;s12s19;d12;d13;s9;s13s16;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s20;s23;/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;-4.3287,-2.495,0;.0029,-6.0001,0;-3.4619,-1.9962,0;-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;-5.194,-1.9937,0;.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;.4367,-6.2489,0;.2517,-5.5664,0;-3.7113,-1.5629,0;-3.2126,-2.4296,0;-3.0286,-1.7469,0;-3.2142,-3.5636,0;-3.7155,-4.4289,0;-1.299,-1.25,0;.4341,-4.2456,0;
Duplicates	CHEMBL102628_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t0.sdf