CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111236_t1 (12218)

Formula C₁₆H₁₃N₄O₄S

MW 357.36

InChIKey YKPVRWBTGBCIFE-BHRHQMGINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.28788

PSA 139.37

MR 96.4258

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.08002

PM7_Total_Energy_ev -4243.13683

PM7_Electronic_Energy_ev -29761.1197

PM7_Dipole_Debye 21.251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.398

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 353.66

PM7_COSMO_Volue_cubic_ang 395.38

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 5.398

PM7_Energy_Gap_ev 6.408

PM7_Global_Hardness_ev 3.204

PM7_Global_Softness_ev 0.3121098626716604

PM7_Chemical_Potential_ev -2.194

PM7_Electronigativity_ev 2.194

PM7_Back_Donation_Energy_ev -0.801

PM7_Electrophilicity_ev 0.7511916354556804

OPENEYE_Name (2~{R},3~{S},6~{E},8~{R})-2-cyano-5-oxo-6-(2-phenylsulfanylacetyl)imino-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES C(#N)C1C(N2C(=O)C(=NC(=O)CSc3ccccc3)CN2C1)C(=O)[O-]

Canonical_SMILES N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)CSc1ccccc1)/C2

InChI 1/C16H14N4O4S/c17-6-10-7-19-8-12(15(22)20(19)14(10)16(23)24)18-13(21)9-25-11-4-2-1-3-5-11/h1-5,10,14H,7-9H2,(H,23,24)/p-1/fC16H13N4O4S/q-1

InChI_3D 1S/C16H14N4O4S/c17-6-10-7-19-8-12(15(22)20(19)14(10)16(23)24)18-13(21)9-25-11-4-2-1-3-5-11/h1-5,10,14H,7-9H2,(H,23,24)/b18-12+/t10-,14+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,13,14,16,8,7,15,12,9,10,11,17,20,19,18,23,21,22,24,25/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOOOO-SHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;s8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12w15;d10;d11;d12;s11;s7s16;s2;s3;s4;s5;s6;s8;s9;s13;s13;s14;s14;s16;s16;/rC:1.3064,1.1644,0;-8.0714,1.812,0;-7.0714,1.8048,0;-8.5826,.9525,0;-6.5776,.9293,0;-8.0888,.0769,0;-7.0838,.0609,0;;-.5952,-.8105,0;-2.5043,-.7942,0;.9159,-1.6932,0;-4.5926,-.8303,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-5.5926,-.8202,0;2.0529,1.8298,0;-1.5501,-.4949,0;-1.54,.5051,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.1014,-1.7013,0;1.7844,-1.1976,0;-6.5925,-.8101,0;-8.317,2.2475,0;-6.8177,2.2357,0;-9.0826,.9582,0;-6.0776,.9257,0;-8.3444,-.3528,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.5976,-1.3202,0;-5.5876,-.3202,0;

Duplicates CHEMBL111236_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t1.sdf

Formula	C₁₆H₁₃N₄O₄S
MW	357.36
InChIKey	YKPVRWBTGBCIFE-BHRHQMGINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.28788
PSA	139.37
MR	96.4258
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.08002
PM7_Total_Energy_ev	-4243.13683
PM7_Electronic_Energy_ev	-29761.1197
PM7_Dipole_Debye	21.251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.398
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	353.66
PM7_COSMO_Volue_cubic_ang	395.38
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	5.398
PM7_Energy_Gap_ev	6.408
PM7_Global_Hardness_ev	3.204
PM7_Global_Softness_ev	0.3121098626716604
PM7_Chemical_Potential_ev	-2.194
PM7_Electronigativity_ev	2.194
PM7_Back_Donation_Energy_ev	-0.801
PM7_Electrophilicity_ev	0.7511916354556804
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-2-cyano-5-oxo-6-(2-phenylsulfanylacetyl)imino-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)C1C(N2C(=O)C(=NC(=O)CSc3ccccc3)CN2C1)C(=O)[O-]
Canonical_SMILES	N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)CSc1ccccc1)/C2
InChI	1/C16H14N4O4S/c17-6-10-7-19-8-12(15(22)20(19)14(10)16(23)24)18-13(21)9-25-11-4-2-1-3-5-11/h1-5,10,14H,7-9H2,(H,23,24)/p-1/fC16H13N4O4S/q-1
InChI_3D	1S/C16H14N4O4S/c17-6-10-7-19-8-12(15(22)20(19)14(10)16(23)24)18-13(21)9-25-11-4-2-1-3-5-11/h1-5,10,14H,7-9H2,(H,23,24)/b18-12+/t10-,14+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,13,14,16,8,7,15,12,9,10,11,17,20,19,18,23,21,22,24,25/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOOOO-SHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;s8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12w15;d10;d11;d12;s11;s7s16;s2;s3;s4;s5;s6;s8;s9;s13;s13;s14;s14;s16;s16;/rC:1.3064,1.1644,0;-8.0714,1.812,0;-7.0714,1.8048,0;-8.5826,.9525,0;-6.5776,.9293,0;-8.0888,.0769,0;-7.0838,.0609,0;;-.5952,-.8105,0;-2.5043,-.7942,0;.9159,-1.6932,0;-4.5926,-.8303,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-5.5926,-.8202,0;2.0529,1.8298,0;-1.5501,-.4949,0;-1.54,.5051,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.1014,-1.7013,0;1.7844,-1.1976,0;-6.5925,-.8101,0;-8.317,2.2475,0;-6.8177,2.2357,0;-9.0826,.9582,0;-6.0776,.9257,0;-8.3444,-.3528,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.5976,-1.3202,0;-5.5876,-.3202,0;
Duplicates	CHEMBL111236_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t1.sdf