CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111236_t0 (12217)

Formula C₁₆H₁₄N₄O₄S

MW 358.37

InChIKey QTFRRNUQOVGOIZ-LRQUTDIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

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 -0.42

logP 0.46528

PSA 139.04

MR 95.0685

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.14384

PM7_Total_Energy_ev -4254.67098

PM7_Electronic_Energy_ev -30167.49007

PM7_Dipole_Debye 6.1931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 359.51

PM7_COSMO_Volue_cubic_ang 400.08

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.8544102624179946

OPENEYE_Name (2~{S},8~{R})-6-cyano-3-oxo-2-[(2-phenylsulfanylacetyl)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)CSc3ccccc3)C(=O)O

Canonical_SMILES N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)CSc1ccccc1

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/h1-5,12H,7-9H2,(H,18,21)(H,23,24)/f/h18,23H

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/h1-5,12H,7-9H2,(H,18,21)(H,23,24)/t12-/m0/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:2,3,4,5,6,1,13,14,16,8,7,15,12,9,10,11,17,20,19,18,23,21,24,22,25/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;d8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12s15;d10;d11;d12;s11;s7s16;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s20;s24;/rC:-.9999,.0101,0;6.2218,5.1085,0;5.4733,4.4453,0;7.1722,4.7975,0;5.6774,3.461,0;7.3762,3.8132,0;6.6299,3.14,0;;.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;6.8329,2.1608,0;6.1203,5.5981,0;4.9988,4.6029,0;7.5449,5.1307,0;5.3031,3.1294,0;7.8514,3.6577,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;6.4191,1.1222,0;5.7537,1.8687,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111236_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t0.sdf

Formula	C₁₆H₁₄N₄O₄S
MW	358.37
InChIKey	QTFRRNUQOVGOIZ-LRQUTDIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
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	-0.42
logP	0.46528
PSA	139.04
MR	95.0685
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.14384
PM7_Total_Energy_ev	-4254.67098
PM7_Electronic_Energy_ev	-30167.49007
PM7_Dipole_Debye	6.1931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	359.51
PM7_COSMO_Volue_cubic_ang	400.08
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.8544102624179946
OPENEYE_Name	(2~{S},8~{R})-6-cyano-3-oxo-2-[(2-phenylsulfanylacetyl)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)CSc3ccccc3)C(=O)O
Canonical_SMILES	N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)CSc1ccccc1
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/h1-5,12H,7-9H2,(H,18,21)(H,23,24)/f/h18,23H
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/h1-5,12H,7-9H2,(H,18,21)(H,23,24)/t12-/m0/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:2,3,4,5,6,1,13,14,16,8,7,15,12,9,10,11,17,20,19,18,23,21,24,22,25/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;d8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12s15;d10;d11;d12;s11;s7s16;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s20;s24;/rC:-.9999,.0101,0;6.2218,5.1085,0;5.4733,4.4453,0;7.1722,4.7975,0;5.6774,3.461,0;7.3762,3.8132,0;6.6299,3.14,0;;.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;6.8329,2.1608,0;6.1203,5.5981,0;4.9988,4.6029,0;7.5449,5.1307,0;5.3031,3.1294,0;7.8514,3.6577,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;6.4191,1.1222,0;5.7537,1.8687,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111236_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111236_t0.sdf