CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197821 (2540721)

Formula C₁₇H₁₂FN₃O₂

MW 309.3

InChIKey IDBCNYLYOVWRDM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

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 3.04

logP 3.3545

PSA 60.05

MR 84.7453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.95936

PM7_Total_Energy_ev -3862.36422

PM7_Electronic_Energy_ev -26043.49347

PM7_Dipole_Debye 5.24264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 312.54

PM7_COSMO_Volue_cubic_ang 340.8

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.8171987924577038

OPENEYE_Name 4-(4-fluorophenyl)-2-methyl-pyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)n1c2ccc(cc2c2c1nn(c2)C)C(=O)O

InChI 1/C17H12FN3O2/c1-20-9-14-13-8-10(17(22)23)2-7-15(13)21(16(14)19-20)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H12FN3O2/c1-20-9-14-13-8-10(17(22)23)2-7-15(13)21(16(14)19-20)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,22,23)

AuxInfo 1/1/N:17,1,5,6,3,4,2,7,8,11,14,13,9,10,12,15,16,23,18,19,20,21,22/E:(3,4)(5,6)(22,23)/F:17,1,5,6,3,4,2,7,8,11,14,13,9,10,12,15,16,23,18,19,20,22,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d7;s2d9;s3d4;s5d6;s10;s11;;d15;s8s17s18;s12s13s15;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s22;/rC:;.8635,-.5043,0;3.9838,-1.4763,0;2.3334,-2.0115,0;4.2939,-2.4325,0;2.6434,-2.9677,0;.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;3.0051,-1.2706,0;3.6253,-3.183,0;3.2908,.4981,0;-.8596,1.5078,0;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;3.9337,-4.1343,0;-.4343,-.2478,0;.86,-1.0043,0;4.3181,-1.1044,0;1.8445,-1.9065,0;4.7832,-2.5353,0;2.3076,-3.338,0;.8754,2.0067,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;

Duplicates CHEMBL5197821

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197821.sdf

Formula	C₁₇H₁₂FN₃O₂
MW	309.3
InChIKey	IDBCNYLYOVWRDM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
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	3.04
logP	3.3545
PSA	60.05
MR	84.7453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.95936
PM7_Total_Energy_ev	-3862.36422
PM7_Electronic_Energy_ev	-26043.49347
PM7_Dipole_Debye	5.24264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	312.54
PM7_COSMO_Volue_cubic_ang	340.8
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.8171987924577038
OPENEYE_Name	4-(4-fluorophenyl)-2-methyl-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c2ccc(cc2c2c1nn(c2)C)C(=O)O
InChI	1/C17H12FN3O2/c1-20-9-14-13-8-10(17(22)23)2-7-15(13)21(16(14)19-20)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H12FN3O2/c1-20-9-14-13-8-10(17(22)23)2-7-15(13)21(16(14)19-20)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,22,23)
AuxInfo	1/1/N:17,1,5,6,3,4,2,7,8,11,14,13,9,10,12,15,16,23,18,19,20,21,22/E:(3,4)(5,6)(22,23)/F:17,1,5,6,3,4,2,7,8,11,14,13,9,10,12,15,16,23,18,19,20,22,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d7;s2d9;s3d4;s5d6;s10;s11;;d15;s8s17s18;s12s13s15;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s22;/rC:;.8635,-.5043,0;3.9838,-1.4763,0;2.3334,-2.0115,0;4.2939,-2.4325,0;2.6434,-2.9677,0;.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;3.0051,-1.2706,0;3.6253,-3.183,0;3.2908,.4981,0;-.8596,1.5078,0;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;3.9337,-4.1343,0;-.4343,-.2478,0;.86,-1.0043,0;4.3181,-1.1044,0;1.8445,-1.9065,0;4.7832,-2.5353,0;2.3076,-3.338,0;.8754,2.0067,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5197821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197821.sdf