CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109340_t1 (10027)

Formula C₁₁H₉N₈O₄

MW 317.24

InChIKey YSAIZEQYERNEOR-ICTNRLGZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.96

logP -2.81772

PSA 157.67

MR 77.3418

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.84714

PM7_Total_Energy_ev -4141.3573

PM7_Electronic_Energy_ev -27991.237

PM7_Dipole_Debye 9.28232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.744

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 300.25

PM7_COSMO_Volue_cubic_ang 336.19

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 5.744

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -2.484

PM7_Electronigativity_ev 2.484

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 0.946358282208589

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

SMILES C(#N)C1C(N2C(=O)C(=NC(=O)Cn3cnnn3)CN2C1)C(=O)[O-]

Canonical_SMILES N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)Cn1cnnn1)/C2

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/h5-6,9H,2-4H2,(H,22,23)/p-1/fC11H9N8O4/q-1

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/h5-6,9H,2-4H2,(H,22,23)/b14-7+/t6-,9+/m1/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:m/E:m/rA:32cCCCCCCCCCCCNNNNNNNNOOOO-HHHHHHHHH/rB:;s1;s3;;s4;;s3;;s5s9;s7;t1;d2;s13;d14;s2s11s15;s4s5;s8s9s17;s7w10;d5;d6;d7;s6;s2;s3;s4;s8;s8;s9;s9;s11;s11;/rC:1.3064,1.1644,0;-7.174,.004,0;;-.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;-8.1294,-.2915,0;-8.141,-1.2929,0;-7.1928,-1.6157,0;-6.5925,-.8101,0;-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;-7.0142,.4777,0;.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 CHEMBL109340_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t1.sdf

Formula	C₁₁H₉N₈O₄
MW	317.24
InChIKey	YSAIZEQYERNEOR-ICTNRLGZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.96
logP	-2.81772
PSA	157.67
MR	77.3418
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.84714
PM7_Total_Energy_ev	-4141.3573
PM7_Electronic_Energy_ev	-27991.237
PM7_Dipole_Debye	9.28232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.744
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	300.25
PM7_COSMO_Volue_cubic_ang	336.19
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	5.744
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-2.484
PM7_Electronigativity_ev	2.484
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	0.946358282208589
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-2-cyano-5-oxo-6-[2-(tetrazol-1-yl)acetyl]imino-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)C1C(N2C(=O)C(=NC(=O)Cn3cnnn3)CN2C1)C(=O)[O-]
Canonical_SMILES	N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)Cn1cnnn1)/C2
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/h5-6,9H,2-4H2,(H,22,23)/p-1/fC11H9N8O4/q-1
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/h5-6,9H,2-4H2,(H,22,23)/b14-7+/t6-,9+/m1/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:m/E:m/rA:32cCCCCCCCCCCCNNNNNNNNOOOO-HHHHHHHHH/rB:;s1;s3;;s4;;s3;;s5s9;s7;t1;d2;s13;d14;s2s11s15;s4s5;s8s9s17;s7w10;d5;d6;d7;s6;s2;s3;s4;s8;s8;s9;s9;s11;s11;/rC:1.3064,1.1644,0;-7.174,.004,0;;-.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;-8.1294,-.2915,0;-8.141,-1.2929,0;-7.1928,-1.6157,0;-6.5925,-.8101,0;-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;-7.0142,.4777,0;.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	CHEMBL109340_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109340_t1.sdf