CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195215 (2537901)

Formula C₁₆H₁₁F₃N₂O

MW 304.28

InChIKey NALIAYSLJPZACM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.9061

PSA 44.89

MR 75.6559

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.16661

PM7_Total_Energy_ev -4177.95221

PM7_Electronic_Energy_ev -24791.53973

PM7_Dipole_Debye 2.01763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 308.26

PM7_COSMO_Volue_cubic_ang 330.98

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.337028093707504

OPENEYE_Name 4,6-difluoro-~{N}-[(4-fluorophenyl)methyl]-1~{H}-indole-2-carboxamide

SMILES c1cc(ccc1CNC(=O)c2cc3c([nH]2)cc(cc3F)F)F

Canonical_SMILES Fc1ccc(cc1)CNC(=O)c1[nH]c2c(c1)c(F)cc(c2)F

InChI 1/C16H11F3N2O/c17-10-3-1-9(2-4-10)8-20-16(22)15-7-12-13(19)5-11(18)6-14(12)21-15/h1-7,21H,8H2,(H,20,22)/f/h20H

InChI_3D 1S/C16H11F3N2O/c17-10-3-1-9(2-4-10)8-20-16(22)15-7-12-13(19)5-11(18)6-14(12)21-15/h1-7,21H,8H2,(H,20,22)

AuxInfo 1/1/N:1,2,3,4,7,6,5,16,9,11,12,8,13,10,14,15,20,21,22,18,17,19/E:(1,2)(3,4)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:;d1;s2;;;;s5;s1d2;d6s8;s3d4;s6d7;s7d8;d5;s14;s9;s10s14;s15s16;d15;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;/rC:7.2832,2.2361,0;7.2833,.5011,0;8.2884,2.2361,0;8.2885,.5011,0;2.6938,-.3125,0;.868,1.5138,0;;1.736,-.0012,0;6.7858,1.3685,0;1.736,1.0058,0;8.7962,1.3686,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;5.7858,1.3685,0;2.6938,1.3169,0;4.7858,1.3684,0;4.7859,-.3636,0;9.7962,1.3687,0;-.8675,1.5032,0;.8675,-1.4978,0;7.0325,2.6687,0;7.0327,.0684,0;8.5371,2.6699,0;8.5372,.0674,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5195215

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195215.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195215.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195215.sdf

Formula	C₁₆H₁₁F₃N₂O
MW	304.28
InChIKey	NALIAYSLJPZACM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.9061
PSA	44.89
MR	75.6559
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.16661
PM7_Total_Energy_ev	-4177.95221
PM7_Electronic_Energy_ev	-24791.53973
PM7_Dipole_Debye	2.01763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	308.26
PM7_COSMO_Volue_cubic_ang	330.98
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.337028093707504
OPENEYE_Name	4,6-difluoro-~{N}-[(4-fluorophenyl)methyl]-1~{H}-indole-2-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2cc3c([nH]2)cc(cc3F)F)F
Canonical_SMILES	Fc1ccc(cc1)CNC(=O)c1[nH]c2c(c1)c(F)cc(c2)F
InChI	1/C16H11F3N2O/c17-10-3-1-9(2-4-10)8-20-16(22)15-7-12-13(19)5-11(18)6-14(12)21-15/h1-7,21H,8H2,(H,20,22)/f/h20H
InChI_3D	1S/C16H11F3N2O/c17-10-3-1-9(2-4-10)8-20-16(22)15-7-12-13(19)5-11(18)6-14(12)21-15/h1-7,21H,8H2,(H,20,22)
AuxInfo	1/1/N:1,2,3,4,7,6,5,16,9,11,12,8,13,10,14,15,20,21,22,18,17,19/E:(1,2)(3,4)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:;d1;s2;;;;s5;s1d2;d6s8;s3d4;s6d7;s7d8;d5;s14;s9;s10s14;s15s16;d15;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;/rC:7.2832,2.2361,0;7.2833,.5011,0;8.2884,2.2361,0;8.2885,.5011,0;2.6938,-.3125,0;.868,1.5138,0;;1.736,-.0012,0;6.7858,1.3685,0;1.736,1.0058,0;8.7962,1.3686,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;5.7858,1.3685,0;2.6938,1.3169,0;4.7858,1.3684,0;4.7859,-.3636,0;9.7962,1.3687,0;-.8675,1.5032,0;.8675,-1.4978,0;7.0325,2.6687,0;7.0327,.0684,0;8.5371,2.6699,0;8.5372,.0674,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5195215
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195215.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195215.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195215.sdf