CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194233_t1 (2536827)

Formula C₁₃H₁₃N₂O₃

MW 245.26

InChIKey WLVHBQXKIKRYLZ-NCEJXZTONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 0.34

logP 1.9872

PSA 75.09

MR 67.929

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.09318

PM7_Total_Energy_ev -3031.47312

PM7_Electronic_Energy_ev -18652.52101

PM7_Dipole_Debye 19.73688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.487

PM7_LUMO_Energy_ev 2.296

PM7_COSMO_Area_square_ang 272.21

PM7_COSMO_Volue_cubic_ang 289.66

PM7_Electron_Affinity_ev -2.296

PM7_Ionization_Energy_ev 5.487

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -1.5955

PM7_Electronigativity_ev 1.5955

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 0.32707442502890915

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

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

Canonical_SMILES CC(c1ccc(cc1)n1[nH]c(cc1=O)C(=O)O)C

InChI 1/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18)/p-1/fC13H13N2O3/q-1

InChI_3D 1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,6,7,8,9,10,14,15,17,16,18/E:(1,2)(3,4)(5,6)(17,18)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOO-HHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;;s6s11s12;s8;s7s9s14;d10;d9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;/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;1.4935,6.3045,0;-.5065,6.3015,0;.4935,6.303,0;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;1.4943,5.8045,0;1.4928,6.8045,0;1.9935,6.3053,0;-.5072,6.8015,0;-.5057,5.8015,0;-1.0065,6.3007,0;.4928,6.803,0;1.789,1.1056,0;

Duplicates CHEMBL5194233_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t1.sdf

Formula	C₁₃H₁₃N₂O₃
MW	245.26
InChIKey	WLVHBQXKIKRYLZ-NCEJXZTONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	0.34
logP	1.9872
PSA	75.09
MR	67.929
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.09318
PM7_Total_Energy_ev	-3031.47312
PM7_Electronic_Energy_ev	-18652.52101
PM7_Dipole_Debye	19.73688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.487
PM7_LUMO_Energy_ev	2.296
PM7_COSMO_Area_square_ang	272.21
PM7_COSMO_Volue_cubic_ang	289.66
PM7_Electron_Affinity_ev	-2.296
PM7_Ionization_Energy_ev	5.487
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-1.5955
PM7_Electronigativity_ev	1.5955
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	0.32707442502890915
OPENEYE_Name	2-(4-isopropylphenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1C(C)C)n2c(=O)cc([nH]2)C(=O)[O-]
Canonical_SMILES	CC(c1ccc(cc1)n1[nH]c(cc1=O)C(=O)O)C
InChI	1/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18)/p-1/fC13H13N2O3/q-1
InChI_3D	1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,14H,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,6,7,8,9,10,14,15,17,16,18/E:(1,2)(3,4)(5,6)(17,18)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOO-HHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;;s6s11s12;s8;s7s9s14;d10;d9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;/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;1.4935,6.3045,0;-.5065,6.3015,0;.4935,6.303,0;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;1.4943,5.8045,0;1.4928,6.8045,0;1.9935,6.3053,0;-.5072,6.8015,0;-.5057,5.8015,0;-1.0065,6.3007,0;.4928,6.803,0;1.789,1.1056,0;
Duplicates	CHEMBL5194233_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t1.sdf