CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189385 (2531453)

Formula C₁₆H₁₇N₃O₂

MW 283.33

InChIKey IJIIVTBDMHXAKX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

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

logP 3.3413

PSA 60.05

MR 81.8263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.62122

PM7_Total_Energy_ev -3341.85378

PM7_Electronic_Energy_ev -24161.89923

PM7_Dipole_Debye 7.35222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 300.03

PM7_COSMO_Volue_cubic_ang 334.19

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.383536740401729

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

SMILES c1cc2c(cc1C(=O)O)c3c(n2C4CCCC4)cn(n3)C

Canonical_SMILES Cn1nc2c(c1)n(c1c2cc(cc1)C(=O)O)C1CCCC1

InChI 1/C16H17N3O2/c1-18-9-14-15(17-18)12-8-10(16(20)21)6-7-13(12)19(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H17N3O2/c1-18-9-14-15(17-18)12-8-10(16(20)21)6-7-13(12)19(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21)

AuxInfo 1/1/N:16,11,12,13,14,1,2,3,4,6,15,5,8,9,7,10,17,18,19,20,21/E:(2,3)(4,5)(20,21)/F:16,11,12,13,14,1,2,3,4,6,15,5,8,9,7,10,17,18,19,21,20/E:(2,3)(4,5)/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d4s7;s6;;s11;s11;s12;s13s14;;d7;s4s16s17;s8s9s15;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s21;/rC:;.8635,-.5043,0;.8736,1.5067,0;4.2422,.8118,0;1.7426,.9967,0;.0051,1.0055,0;2.6984,1.3061,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;4.8186,-2.321,0;4.3187,-3.189,0;4.1495,-1.576,0;3.3364,-2.9793,0;3.2365,-1.9841,0;5.0443,2.4051,0;3.2838,2.1191,0;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;4.648,.5197,0;5.2232,-2.6148,0;5.1534,-1.9496,0;4.1641,-3.6645,0;4.7756,-3.3922,0;4.5541,-1.2823,0;3.8992,-1.1431,0;2.8364,-2.9776,0;3.2831,-3.4765,0;2.7471,-2.0867,0;5.34,2.0019,0;5.4476,2.7008,0;4.7487,2.8083,0;-2.1593,1.2612,0;

Duplicates CHEMBL5189385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189385.sdf

Formula	C₁₆H₁₇N₃O₂
MW	283.33
InChIKey	IJIIVTBDMHXAKX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
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
logP	3.3413
PSA	60.05
MR	81.8263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.62122
PM7_Total_Energy_ev	-3341.85378
PM7_Electronic_Energy_ev	-24161.89923
PM7_Dipole_Debye	7.35222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	300.03
PM7_COSMO_Volue_cubic_ang	334.19
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.383536740401729
OPENEYE_Name	4-cyclopentyl-2-methyl-pyrazolo[4,3-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3c(n2C4CCCC4)cn(n3)C
Canonical_SMILES	Cn1nc2c(c1)n(c1c2cc(cc1)C(=O)O)C1CCCC1
InChI	1/C16H17N3O2/c1-18-9-14-15(17-18)12-8-10(16(20)21)6-7-13(12)19(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H17N3O2/c1-18-9-14-15(17-18)12-8-10(16(20)21)6-7-13(12)19(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21)
AuxInfo	1/1/N:16,11,12,13,14,1,2,3,4,6,15,5,8,9,7,10,17,18,19,20,21/E:(2,3)(4,5)(20,21)/F:16,11,12,13,14,1,2,3,4,6,15,5,8,9,7,10,17,18,19,21,20/E:(2,3)(4,5)/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d4s7;s6;;s11;s11;s12;s13s14;;d7;s4s16s17;s8s9s15;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s21;/rC:;.8635,-.5043,0;.8736,1.5067,0;4.2422,.8118,0;1.7426,.9967,0;.0051,1.0055,0;2.6984,1.3061,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;4.8186,-2.321,0;4.3187,-3.189,0;4.1495,-1.576,0;3.3364,-2.9793,0;3.2365,-1.9841,0;5.0443,2.4051,0;3.2838,2.1191,0;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;4.648,.5197,0;5.2232,-2.6148,0;5.1534,-1.9496,0;4.1641,-3.6645,0;4.7756,-3.3922,0;4.5541,-1.2823,0;3.8992,-1.1431,0;2.8364,-2.9776,0;3.2831,-3.4765,0;2.7471,-2.0867,0;5.34,2.0019,0;5.4476,2.7008,0;4.7487,2.8083,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5189385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189385.sdf