CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193169_t1 (2535639)

Formula C₁₁H₆N₃O₃

MW 228.19

InChIKey XIYSPEVBEWVILG-ZFDAPLARNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.73548

PSA 98.88

MR 58.064

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.78468

PM7_Total_Energy_ev -2876.68016

PM7_Electronic_Energy_ev -15854.80042

PM7_Dipole_Debye 12.1039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.978

PM7_LUMO_Energy_ev 1.296

PM7_COSMO_Area_square_ang 243.22

PM7_COSMO_Volue_cubic_ang 251.15

PM7_Electron_Affinity_ev -1.296

PM7_Ionization_Energy_ev 5.978

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -2.341

PM7_Electronigativity_ev 2.341

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 0.7534067913115204

OPENEYE_Name 2-(4-cyanophenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate

SMILES C(#N)c1ccc(cc1)n2c(=O)cc([nH]2)C(=O)[O-]

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

InChI 1/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,13H,(H,16,17)/p-1/fC11H6N3O3/q-1

InChI_3D 1S/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,13H,(H,16,17)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14,16,15,17/E:(1,2)(3,4)(16,17)/F:m/E:m/rA:23nCCCCCCCCCCCNNNOOO-HHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;d6;s6;s9;t1;s9;s8s10s13;d11;d10;s11;s2;s3;s4;s5;s6;s13;/rC:.4947,5.553,0;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;.4931,6.553,0;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;1.789,1.1056,0;

Duplicates CHEMBL5193169_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t1.sdf

Formula	C₁₁H₆N₃O₃
MW	228.19
InChIKey	XIYSPEVBEWVILG-ZFDAPLARNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.73548
PSA	98.88
MR	58.064
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.78468
PM7_Total_Energy_ev	-2876.68016
PM7_Electronic_Energy_ev	-15854.80042
PM7_Dipole_Debye	12.1039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.978
PM7_LUMO_Energy_ev	1.296
PM7_COSMO_Area_square_ang	243.22
PM7_COSMO_Volue_cubic_ang	251.15
PM7_Electron_Affinity_ev	-1.296
PM7_Ionization_Energy_ev	5.978
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-2.341
PM7_Electronigativity_ev	2.341
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	0.7534067913115204
OPENEYE_Name	2-(4-cyanophenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	C(#N)c1ccc(cc1)n2c(=O)cc([nH]2)C(=O)[O-]
Canonical_SMILES	N#Cc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
InChI	1/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,13H,(H,16,17)/p-1/fC11H6N3O3/q-1
InChI_3D	1S/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,13H,(H,16,17)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14,16,15,17/E:(1,2)(3,4)(16,17)/F:m/E:m/rA:23nCCCCCCCCCCCNNNOOO-HHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;d6;s6;s9;t1;s9;s8s10s13;d11;d10;s11;s2;s3;s4;s5;s6;s13;/rC:.4947,5.553,0;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;.4931,6.553,0;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;1.789,1.1056,0;
Duplicates	CHEMBL5193169_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t1.sdf