CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192668_t1 (2535082)

Formula C₁₁H₉N₂O₃

MW 217.2

InChIKey UQTYFQPJMSJTOW-IPWMLGIFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 1.1722

PSA 75.09

MR 58.315

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.38982

PM7_Total_Energy_ev -2731.58916

PM7_Electronic_Energy_ev -15365.08086

PM7_Dipole_Debye 16.62906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.476

PM7_LUMO_Energy_ev 2.303

PM7_COSMO_Area_square_ang 237.6

PM7_COSMO_Volue_cubic_ang 245.09

PM7_Electron_Affinity_ev -2.303

PM7_Ionization_Energy_ev 5.476

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -1.5865

PM7_Electronigativity_ev 1.5865

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 0.32356115824656123

OPENEYE_Name 3-oxo-2-(p-tolyl)-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(ccc1C)n2c(=O)cc([nH]2)C(=O)[O-]

Canonical_SMILES Cc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O

InChI 1/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)/p-1/fC11H9N2O3/q-1

InChI_3D 1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16/E:(2,3)(4,5)(15,16)/F:m/E:m/rA:25nCCCCCCCCCCCNNOOO-HHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;s6;s8;s7s9s12;d10;d9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;1.789,1.1056,0;

Duplicates CHEMBL5192668_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t1.sdf

Formula	C₁₁H₉N₂O₃
MW	217.2
InChIKey	UQTYFQPJMSJTOW-IPWMLGIFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	1.1722
PSA	75.09
MR	58.315
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.38982
PM7_Total_Energy_ev	-2731.58916
PM7_Electronic_Energy_ev	-15365.08086
PM7_Dipole_Debye	16.62906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.476
PM7_LUMO_Energy_ev	2.303
PM7_COSMO_Area_square_ang	237.6
PM7_COSMO_Volue_cubic_ang	245.09
PM7_Electron_Affinity_ev	-2.303
PM7_Ionization_Energy_ev	5.476
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-1.5865
PM7_Electronigativity_ev	1.5865
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	0.32356115824656123
OPENEYE_Name	3-oxo-2-(p-tolyl)-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1C)n2c(=O)cc([nH]2)C(=O)[O-]
Canonical_SMILES	Cc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
InChI	1/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)/p-1/fC11H9N2O3/q-1
InChI_3D	1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16/E:(2,3)(4,5)(15,16)/F:m/E:m/rA:25nCCCCCCCCCCCNNOOO-HHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;s6;s8;s7s9s12;d10;d9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;1.789,1.1056,0;
Duplicates	CHEMBL5192668_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t1.sdf