CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194863 (2537513)

Formula C₁₃H₁₄N₂O₂

MW 230.27

InChIKey XOXLNGUQMAMHDM-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.8496

PSA 55.12

MR 65.0683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.15272

PM7_Total_Energy_ev -2748.08724

PM7_Electronic_Energy_ev -17459.80304

PM7_Dipole_Debye 2.49014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 253.77

PM7_COSMO_Volue_cubic_ang 274.34

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.9395700534434592

OPENEYE_Name 1-cyclopentylindazole-5-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)cnn2C3CCCC3

Canonical_SMILES OC(=O)c1ccc2c(c1)cnn2C1CCCC1

InChI 1/C13H14N2O2/c16-13(17)9-5-6-12-10(7-9)8-14-15(12)11-3-1-2-4-11/h5-8,11H,1-4H2,(H,16,17)/f/h16H

InChI_3D 1S/C13H14N2O2/c16-13(17)9-5-6-12-10(7-9)8-14-15(12)11-3-1-2-4-11/h5-8,11H,1-4H2,(H,16,17)

AuxInfo 1/1/N:9,10,11,12,1,2,3,4,6,5,13,7,8,14,15,16,17/E:(1,2)(3,4)(16,17)/F:9,10,11,12,1,2,3,4,6,5,13,7,8,14,15,17,16/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;s6;;s9;s9;s10;s11s12;d4;s7s13s14;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8653,-.5012,0;4.817,3.3171,0;4.3176,4.1854,0;4.1474,2.5725,0;3.3352,3.9763,0;3.2346,2.9811,0;3.2858,.5022,0;2.6938,1.3168,0;-1.732,-.0024,0;-.8639,-1.5012,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;5.2218,3.6106,0;5.1515,2.9455,0;4.1633,4.661,0;4.7746,4.3883,0;4.5518,2.2785,0;3.8969,2.1398,0;2.8352,3.9749,0;3.2822,4.4735,0;2.7454,3.0841,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5194863

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194863.sdf

Formula	C₁₃H₁₄N₂O₂
MW	230.27
InChIKey	XOXLNGUQMAMHDM-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.8496
PSA	55.12
MR	65.0683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.15272
PM7_Total_Energy_ev	-2748.08724
PM7_Electronic_Energy_ev	-17459.80304
PM7_Dipole_Debye	2.49014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	253.77
PM7_COSMO_Volue_cubic_ang	274.34
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.9395700534434592
OPENEYE_Name	1-cyclopentylindazole-5-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)cnn2C3CCCC3
Canonical_SMILES	OC(=O)c1ccc2c(c1)cnn2C1CCCC1
InChI	1/C13H14N2O2/c16-13(17)9-5-6-12-10(7-9)8-14-15(12)11-3-1-2-4-11/h5-8,11H,1-4H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H14N2O2/c16-13(17)9-5-6-12-10(7-9)8-14-15(12)11-3-1-2-4-11/h5-8,11H,1-4H2,(H,16,17)
AuxInfo	1/1/N:9,10,11,12,1,2,3,4,6,5,13,7,8,14,15,16,17/E:(1,2)(3,4)(16,17)/F:9,10,11,12,1,2,3,4,6,5,13,7,8,14,15,17,16/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;s6;;s9;s9;s10;s11s12;d4;s7s13s14;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8653,-.5012,0;4.817,3.3171,0;4.3176,4.1854,0;4.1474,2.5725,0;3.3352,3.9763,0;3.2346,2.9811,0;3.2858,.5022,0;2.6938,1.3168,0;-1.732,-.0024,0;-.8639,-1.5012,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;5.2218,3.6106,0;5.1515,2.9455,0;4.1633,4.661,0;4.7746,4.3883,0;4.5518,2.2785,0;3.8969,2.1398,0;2.8352,3.9749,0;3.2822,4.4735,0;2.7454,3.0841,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5194863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194863.sdf