CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188457 (2530441)

Formula C₁₇H₁₉N₃O₂

MW 297.36

InChIKey HFOCEJJMBBRLDU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.7314

PSA 60.05

MR 86.6333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.87625

PM7_Total_Energy_ev -3492.21914

PM7_Electronic_Energy_ev -26204.38157

PM7_Dipole_Debye 5.17286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 316.41

PM7_COSMO_Volue_cubic_ang 355.25

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.3995610613412963

OPENEYE_Name 4-cyclohexyl-2-methyl-pyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2C4CCCCC4)C

Canonical_SMILES Cn1cc2c(n1)n(c1c2cc(cc1)C(=O)O)C1CCCCC1

InChI 1/C17H19N3O2/c1-19-10-14-13-9-11(17(21)22)7-8-15(13)20(16(14)18-19)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H19N3O2/c1-19-10-14-13-9-11(17(21)22)7-8-15(13)20(16(14)18-19)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,21,22)

AuxInfo 1/1/N:17,11,12,13,14,15,1,2,3,4,7,16,5,6,8,9,10,18,19,20,21,22/E:(3,4)(5,6)(21,22)/F:17,11,12,13,14,15,1,2,3,4,7,16,5,6,8,9,10,18,19,20,22,21/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;s11;s11;s12;s13;s14s15;;d9;s4s17s18;s8s9s16;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s22;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;4.9429,-3.0471,0;4.9793,-2.0477,0;4.0619,-3.5203,0;4.1261,-1.5162,0;3.2087,-2.9888,0;3.2365,-1.9841,0;5.0443,2.4051,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;5.0985,-3.5223,0;5.438,-2.9773,0;5.4683,-2.152,0;5.1664,-1.5841,0;3.7282,-3.8927,0;4.371,-3.9133,0;4.4609,-1.1448,0;3.8193,-1.1214,0;2.7191,-2.8875,0;3.023,-3.453,0;2.7416,-2.0553,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;

Duplicates CHEMBL5188457

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188457.sdf

Formula	C₁₇H₁₉N₃O₂
MW	297.36
InChIKey	HFOCEJJMBBRLDU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.7314
PSA	60.05
MR	86.6333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.87625
PM7_Total_Energy_ev	-3492.21914
PM7_Electronic_Energy_ev	-26204.38157
PM7_Dipole_Debye	5.17286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	316.41
PM7_COSMO_Volue_cubic_ang	355.25
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.3995610613412963
OPENEYE_Name	4-cyclohexyl-2-methyl-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2C4CCCCC4)C
Canonical_SMILES	Cn1cc2c(n1)n(c1c2cc(cc1)C(=O)O)C1CCCCC1
InChI	1/C17H19N3O2/c1-19-10-14-13-9-11(17(21)22)7-8-15(13)20(16(14)18-19)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H19N3O2/c1-19-10-14-13-9-11(17(21)22)7-8-15(13)20(16(14)18-19)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,21,22)
AuxInfo	1/1/N:17,11,12,13,14,15,1,2,3,4,7,16,5,6,8,9,10,18,19,20,21,22/E:(3,4)(5,6)(21,22)/F:17,11,12,13,14,15,1,2,3,4,7,16,5,6,8,9,10,18,19,20,22,21/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;s11;s11;s12;s13;s14s15;;d9;s4s17s18;s8s9s16;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s22;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;4.9429,-3.0471,0;4.9793,-2.0477,0;4.0619,-3.5203,0;4.1261,-1.5162,0;3.2087,-2.9888,0;3.2365,-1.9841,0;5.0443,2.4051,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;5.0985,-3.5223,0;5.438,-2.9773,0;5.4683,-2.152,0;5.1664,-1.5841,0;3.7282,-3.8927,0;4.371,-3.9133,0;4.4609,-1.1448,0;3.8193,-1.1214,0;2.7191,-2.8875,0;3.023,-3.453,0;2.7416,-2.0553,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5188457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188457.sdf