CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102628_t1 (2770)

Formula C₁₆H₁₆N₄O₄

MW 328.33

InChIKey UBRHDYBYMBNOSV-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 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP -0.3023

PSA 113.18

MR 86.3356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.30982

PM7_Total_Energy_ev -4104.80223

PM7_Electronic_Energy_ev -30282.31215

PM7_Dipole_Debye 5.02518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.078

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 328.23

PM7_COSMO_Volue_cubic_ang 380.85

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.078

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 3.0496779752482372

OPENEYE_Name [(4~{E})-6-methylene-5-oxo-4-[[2-(pyridine-4-carbonyl)hydrazino]methylene]-1~{H}-pyridin-3-yl]methyl acetate

SMILES c1cnccc1C(=O)NNC=c2c(c[nH]c(=C)c2=O)COC(=O)C

Canonical_SMILES CC(=O)OCc1c[nH]c(=C)c(=O)/c/1=C/NNC(=O)c1ccncc1

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/h3-8,18-19H,1,9H2,2H3,(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/h3-8,18-19H,1,9H2,2H3,(H,20,23)/b14-8+

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;s7;s9;w7;s6;;d10;s13;s8;s3d4;s5s10;s11;s12s19;d12;d13;d9;s13s16;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;/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;.0044,-6.5001,0;.4352,-5.7489,0;-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;-1.7321,-6.5104,0;-.433,-2.75,0;-1.299,-1.25,0;

Duplicates CHEMBL102628_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t1.sdf

Formula	C₁₆H₁₆N₄O₄
MW	328.33
InChIKey	UBRHDYBYMBNOSV-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	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	-0.3023
PSA	113.18
MR	86.3356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.30982
PM7_Total_Energy_ev	-4104.80223
PM7_Electronic_Energy_ev	-30282.31215
PM7_Dipole_Debye	5.02518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.078
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	328.23
PM7_COSMO_Volue_cubic_ang	380.85
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.078
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	3.0496779752482372
OPENEYE_Name	[(4~{E})-6-methylene-5-oxo-4-[[2-(pyridine-4-carbonyl)hydrazino]methylene]-1~{H}-pyridin-3-yl]methyl acetate
SMILES	c1cnccc1C(=O)NNC=c2c(c[nH]c(=C)c2=O)COC(=O)C
Canonical_SMILES	CC(=O)OCc1c[nH]c(=C)c(=O)/c/1=C/NNC(=O)c1ccncc1
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/h3-8,18-19H,1,9H2,2H3,(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/h3-8,18-19H,1,9H2,2H3,(H,20,23)/b14-8+
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;s7;s9;w7;s6;;d10;s13;s8;s3d4;s5s10;s11;s12s19;d12;d13;d9;s13s16;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;/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;.0044,-6.5001,0;.4352,-5.7489,0;-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;-1.7321,-6.5104,0;-.433,-2.75,0;-1.299,-1.25,0;
Duplicates	CHEMBL102628_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102628_t1.sdf