CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109340_t0 (10026)

Formula C₁₁H₁₀N₈O₄

MW 318.25

InChIKey HUHRLLNMRXEAOC-XWFZBTBRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.23

logP -2.64032

PSA 157.34

MR 75.9845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.938

PM7_Total_Energy_ev -4152.51796

PM7_Electronic_Energy_ev -28153.58167

PM7_Dipole_Debye 6.85455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 307.51

PM7_COSMO_Volue_cubic_ang 340.18

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 4.1372921810699586

OPENEYE_Name (2~{S},8~{R})-6-cyano-3-oxo-2-[[2-(tetrazol-1-yl)acetyl]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)Cn3cnnn3)C(=O)O

Canonical_SMILES N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)Cn1cnnn1

InChI 1/C11H10N8O4/c12-1-6-2-18-3-7(10(21)19(18)9(6)11(22)23)14-8(20)4-17-5-13-15-16-17/h5,7H,2-4H2,(H,14,20)(H,22,23)/f/h14,22H

InChI_3D 1S/C11H10N8O4/c12-1-6-2-18-3-7(10(21)19(18)9(6)11(22)23)14-8(20)4-17-5-13-15-16-17/h5,7H,2-4H2,(H,14,20)(H,22,23)/t7-/m0/s1

AuxInfo 1/1/N:1,8,9,11,2,3,10,7,4,5,6,12,13,19,14,15,16,18,17,22,20,21,23/E:(22,23)/F:1,8,9,11,2,3,10,7,4,5,6,12,13,19,14,15,16,18,17,22,20,23,21/rA:33cCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHH/rB:;s1;d3;;s4;;s3;;s5s9;s7;t1;d2;s13;d14;s2s11s15;s4s5;s8s9s17;s7s10;d5;d6;d7;s6;s2;s8;s8;s9;s9;s10;s11;s11;s19;s23;/rC:-.9999,.0101,0;6.7353,3.1565,0;;.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;7.6492,3.5625,0;8.3167,2.8159,0;7.8149,1.949,0;6.8329,2.1608,0;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;6.3032,3.4082,0;.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 CHEMBL109340_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t0.sdf

Formula	C₁₁H₁₀N₈O₄
MW	318.25
InChIKey	HUHRLLNMRXEAOC-XWFZBTBRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.23
logP	-2.64032
PSA	157.34
MR	75.9845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.938
PM7_Total_Energy_ev	-4152.51796
PM7_Electronic_Energy_ev	-28153.58167
PM7_Dipole_Debye	6.85455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	307.51
PM7_COSMO_Volue_cubic_ang	340.18
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	4.1372921810699586
OPENEYE_Name	(2~{S},8~{R})-6-cyano-3-oxo-2-[[2-(tetrazol-1-yl)acetyl]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)Cn3cnnn3)C(=O)O
Canonical_SMILES	N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)Cn1cnnn1
InChI	1/C11H10N8O4/c12-1-6-2-18-3-7(10(21)19(18)9(6)11(22)23)14-8(20)4-17-5-13-15-16-17/h5,7H,2-4H2,(H,14,20)(H,22,23)/f/h14,22H
InChI_3D	1S/C11H10N8O4/c12-1-6-2-18-3-7(10(21)19(18)9(6)11(22)23)14-8(20)4-17-5-13-15-16-17/h5,7H,2-4H2,(H,14,20)(H,22,23)/t7-/m0/s1
AuxInfo	1/1/N:1,8,9,11,2,3,10,7,4,5,6,12,13,19,14,15,16,18,17,22,20,21,23/E:(22,23)/F:1,8,9,11,2,3,10,7,4,5,6,12,13,19,14,15,16,18,17,22,20,23,21/rA:33cCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHH/rB:;s1;d3;;s4;;s3;;s5s9;s7;t1;d2;s13;d14;s2s11s15;s4s5;s8s9s17;s7s10;d5;d6;d7;s6;s2;s8;s8;s9;s9;s10;s11;s11;s19;s23;/rC:-.9999,.0101,0;6.7353,3.1565,0;;.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;7.6492,3.5625,0;8.3167,2.8159,0;7.8149,1.949,0;6.8329,2.1608,0;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;6.3032,3.4082,0;.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	CHEMBL109340_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t0.sdf