CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112036 (13157)

Formula C₁₉H₁₃FN₂

MW 288.33

InChIKey DSXMLEKHSDXUTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.036

PSA 28.68

MR 86.9237

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.78272

PM7_Total_Energy_ev -3346.17117

PM7_Electronic_Energy_ev -23273.43231

PM7_Dipole_Debye 4.56139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 300.58

PM7_COSMO_Volue_cubic_ang 337.52

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.8310400457665903

OPENEYE_Name 2-(4-fluorophenyl)-3-(4-pyridyl)-1~{H}-indole

SMILES c1ccc2c(c1)c(c([nH]2)c3ccc(cc3)F)c4ccncc4

Canonical_SMILES Fc1ccc(cc1)c1[nH]c2c(c1c1ccncc1)cccc2

InChI 1/C19H13FN2/c20-15-7-5-14(6-8-15)19-18(13-9-11-21-12-10-13)16-3-1-2-4-17(16)22-19/h1-12,22H

InChI_3D 1S/C19H13FN2/c20-15-7-5-14(6-8-15)19-18(13-9-11-21-12-10-13)16-3-1-2-4-17(16)22-19/h1-12,22H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,11,12,15,14,18,13,17,16,19,22,20,21/E:(5,6)(7,8)(9,10)(11,12)/rA:35nCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d9;s10;d3;s4d5;s9d10;s13s15;d6s13;s7d8;s14d16;s11d12;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;/rC:;0,1.0058,0;.868,-.4978,0;5.5332,1.3699,0;5.5333,-.3651,0;.868,1.5138,0;6.5384,1.37,0;6.5385,-.365,0;3.9815,-1.4687,0;2.3314,-2.0048,0;4.2921,-2.4247,0;2.642,-2.9608,0;1.736,-.0012,0;5.0358,.5024,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;7.0462,.5025,0;3.2858,.5023,0;3.6239,-3.1756,0;2.6938,1.3169,0;8.0462,.5026,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2826,1.8026,0;5.2827,-.7977,0;.868,2.0138,0;6.7871,1.8038,0;6.7873,-.7987,0;4.3156,-1.0967,0;1.8425,-1.9001,0;4.7815,-2.5273,0;2.3063,-3.3313,0;2.8483,1.7924,0;

Duplicates CHEMBL112036

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112036.sdf

Formula	C₁₉H₁₃FN₂
MW	288.33
InChIKey	DSXMLEKHSDXUTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.036
PSA	28.68
MR	86.9237
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.78272
PM7_Total_Energy_ev	-3346.17117
PM7_Electronic_Energy_ev	-23273.43231
PM7_Dipole_Debye	4.56139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	300.58
PM7_COSMO_Volue_cubic_ang	337.52
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.8310400457665903
OPENEYE_Name	2-(4-fluorophenyl)-3-(4-pyridyl)-1~{H}-indole
SMILES	c1ccc2c(c1)c(c([nH]2)c3ccc(cc3)F)c4ccncc4
Canonical_SMILES	Fc1ccc(cc1)c1[nH]c2c(c1c1ccncc1)cccc2
InChI	1/C19H13FN2/c20-15-7-5-14(6-8-15)19-18(13-9-11-21-12-10-13)16-3-1-2-4-17(16)22-19/h1-12,22H
InChI_3D	1S/C19H13FN2/c20-15-7-5-14(6-8-15)19-18(13-9-11-21-12-10-13)16-3-1-2-4-17(16)22-19/h1-12,22H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,11,12,15,14,18,13,17,16,19,22,20,21/E:(5,6)(7,8)(9,10)(11,12)/rA:35nCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d9;s10;d3;s4d5;s9d10;s13s15;d6s13;s7d8;s14d16;s11d12;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;/rC:;0,1.0058,0;.868,-.4978,0;5.5332,1.3699,0;5.5333,-.3651,0;.868,1.5138,0;6.5384,1.37,0;6.5385,-.365,0;3.9815,-1.4687,0;2.3314,-2.0048,0;4.2921,-2.4247,0;2.642,-2.9608,0;1.736,-.0012,0;5.0358,.5024,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;7.0462,.5025,0;3.2858,.5023,0;3.6239,-3.1756,0;2.6938,1.3169,0;8.0462,.5026,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2826,1.8026,0;5.2827,-.7977,0;.868,2.0138,0;6.7871,1.8038,0;6.7873,-.7987,0;4.3156,-1.0967,0;1.8425,-1.9001,0;4.7815,-2.5273,0;2.3063,-3.3313,0;2.8483,1.7924,0;
Duplicates	CHEMBL112036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112036.sdf