CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111569_t0 (12614)

Formula C₁₆H₁₄N₄O₄

MW 326.31

InChIKey HKPYSNRSKJMERT-LRQUTDIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 -0.75

logP -0.08432

PSA 113.74

MR 88.3135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.93129

PM7_Total_Energy_ev -4077.99743

PM7_Electronic_Energy_ev -29325.28584

PM7_Dipole_Debye 4.28723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 334.84

PM7_COSMO_Volue_cubic_ang 372.84

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.489

PM7_Electronigativity_ev 5.489

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.8856230332731494

OPENEYE_Name (2~{S},8~{R})-6-cyano-3-oxo-2-[(2-phenylacetyl)amino]-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)Cc3ccccc3)C(=O)O

Canonical_SMILES N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)Cc1ccccc1

InChI 1/C16H14N4O4/c17-7-11-8-19-9-12(15(22)20(19)14(11)16(23)24)18-13(21)6-10-4-2-1-3-5-10/h1-5,12H,6,8-9H2,(H,18,21)(H,23,24)/f/h18,23H

InChI_3D 1S/C16H14N4O4/c17-7-11-8-19-9-12(15(22)20(19)14(11)16(23)24)18-13(21)6-10-4-2-1-3-5-10/h1-5,12H,6,8-9H2,(H,18,21)(H,23,24)/t12-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,16,1,13,14,7,8,15,12,9,10,11,17,20,19,18,23,21,22,24/E:(2,3)(4,5)(23,24)/F:2,3,4,5,6,16,1,13,14,7,8,15,12,9,10,11,17,20,19,18,23,21,24,22/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;d8;;s9;;s8;;s10s14;s7s12;t1;s9s10;s13s14s18;s12s15;d10;d11;d12;s11;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s20;s24;/rC:-.9999,.0101,0;8.3336,3.4985,0;7.385,3.8151,0;8.5395,2.5199,0;6.6346,3.1462,0;7.7891,1.8511,0;6.8329,2.1608,0;;.5797,-.8148,0;2.4888,-.8311,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;6.0864,1.4954,0;-1.9999,.0201,0;1.5339,-.5155,0;1.544,.4845,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;8.7069,3.8312,0;7.2842,4.3048,0;9.0144,2.3637,0;6.1603,3.3045,0;7.892,1.3618,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;5.7537,1.8687,0;6.4191,1.1222,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111569_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111569_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111569_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111569_t0.sdf

Formula	C₁₆H₁₄N₄O₄
MW	326.31
InChIKey	HKPYSNRSKJMERT-LRQUTDIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	-0.75
logP	-0.08432
PSA	113.74
MR	88.3135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.93129
PM7_Total_Energy_ev	-4077.99743
PM7_Electronic_Energy_ev	-29325.28584
PM7_Dipole_Debye	4.28723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	334.84
PM7_COSMO_Volue_cubic_ang	372.84
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.489
PM7_Electronigativity_ev	5.489
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.8856230332731494
OPENEYE_Name	(2~{S},8~{R})-6-cyano-3-oxo-2-[(2-phenylacetyl)amino]-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)Cc3ccccc3)C(=O)O
Canonical_SMILES	N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)Cc1ccccc1
InChI	1/C16H14N4O4/c17-7-11-8-19-9-12(15(22)20(19)14(11)16(23)24)18-13(21)6-10-4-2-1-3-5-10/h1-5,12H,6,8-9H2,(H,18,21)(H,23,24)/f/h18,23H
InChI_3D	1S/C16H14N4O4/c17-7-11-8-19-9-12(15(22)20(19)14(11)16(23)24)18-13(21)6-10-4-2-1-3-5-10/h1-5,12H,6,8-9H2,(H,18,21)(H,23,24)/t12-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,16,1,13,14,7,8,15,12,9,10,11,17,20,19,18,23,21,22,24/E:(2,3)(4,5)(23,24)/F:2,3,4,5,6,16,1,13,14,7,8,15,12,9,10,11,17,20,19,18,23,21,24,22/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;d8;;s9;;s8;;s10s14;s7s12;t1;s9s10;s13s14s18;s12s15;d10;d11;d12;s11;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s20;s24;/rC:-.9999,.0101,0;8.3336,3.4985,0;7.385,3.8151,0;8.5395,2.5199,0;6.6346,3.1462,0;7.7891,1.8511,0;6.8329,2.1608,0;;.5797,-.8148,0;2.4888,-.8311,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;6.0864,1.4954,0;-1.9999,.0201,0;1.5339,-.5155,0;1.544,.4845,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;8.7069,3.8312,0;7.2842,4.3048,0;9.0144,2.3637,0;6.1603,3.3045,0;7.892,1.3618,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;5.7537,1.8687,0;6.4191,1.1222,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111569_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111569_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111569_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111569_t0.sdf