CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197962 (2540869)

Formula C₁₇H₁₄F₂N₂O

MW 300.31

InChIKey ABSMZVMCKFSVOG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

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 3.51

logP 4.0754

PSA 44.89

MR 80.6639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.7738

PM7_Total_Energy_ev -3875.89107

PM7_Electronic_Energy_ev -24369.57778

PM7_Dipole_Debye 3.27564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 322.45

PM7_COSMO_Volue_cubic_ang 342.86

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 3.1877831604297886

OPENEYE_Name 4,6-difluoro-~{N}-(m-tolylmethyl)-1~{H}-indole-2-carboxamide

SMILES c1cc(cc(c1)CNC(=O)c2cc3c([nH]2)cc(cc3F)F)C

Canonical_SMILES Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)NCc1cccc(c1)C

InChI 1/C17H14F2N2O/c1-10-3-2-4-11(5-10)9-20-17(22)16-8-13-14(19)6-12(18)7-15(13)21-16/h2-8,21H,9H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C17H14F2N2O/c1-10-3-2-4-11(5-10)9-20-17(22)16-8-13-14(19)6-12(18)7-15(13)21-16/h2-8,21H,9H2,1H3,(H,20,22)

AuxInfo 1/1/N:16,1,2,3,5,7,6,4,17,9,10,12,8,13,11,14,15,21,22,19,18,20/F:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4;s2d5;d3s5;d6s8;s6d7;s7d8;d4;s14;s9;s10;s11s14;s15s17;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s19;/rC:8.2986,2.2361,0;8.7962,1.3686,0;7.2934,2.2361,0;2.6938,-.3125,0;7.2935,.5011,0;.868,1.5138,0;;1.736,-.0012,0;8.2987,.5011,0;6.7858,1.3685,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;8.8,-.3642,0;5.7858,1.3685,0;2.6938,1.3169,0;4.7858,1.3684,0;4.7859,-.3636,0;-.8675,1.5032,0;.8675,-1.4978,0;8.5492,2.6688,0;9.2962,1.3687,0;7.0447,2.6698,0;2.8483,-.788,0;7.0448,.0673,0;.868,2.0138,0;-.4327,-.2506,0;8.3674,-.6148,0;9.2326,-.1135,0;9.0507,-.7968,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5197962

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197962.sdf

Formula	C₁₇H₁₄F₂N₂O
MW	300.31
InChIKey	ABSMZVMCKFSVOG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
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	3.51
logP	4.0754
PSA	44.89
MR	80.6639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.7738
PM7_Total_Energy_ev	-3875.89107
PM7_Electronic_Energy_ev	-24369.57778
PM7_Dipole_Debye	3.27564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	322.45
PM7_COSMO_Volue_cubic_ang	342.86
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	3.1877831604297886
OPENEYE_Name	4,6-difluoro-~{N}-(m-tolylmethyl)-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc(c1)CNC(=O)c2cc3c([nH]2)cc(cc3F)F)C
Canonical_SMILES	Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)NCc1cccc(c1)C
InChI	1/C17H14F2N2O/c1-10-3-2-4-11(5-10)9-20-17(22)16-8-13-14(19)6-12(18)7-15(13)21-16/h2-8,21H,9H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C17H14F2N2O/c1-10-3-2-4-11(5-10)9-20-17(22)16-8-13-14(19)6-12(18)7-15(13)21-16/h2-8,21H,9H2,1H3,(H,20,22)
AuxInfo	1/1/N:16,1,2,3,5,7,6,4,17,9,10,12,8,13,11,14,15,21,22,19,18,20/F:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4;s2d5;d3s5;d6s8;s6d7;s7d8;d4;s14;s9;s10;s11s14;s15s17;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s19;/rC:8.2986,2.2361,0;8.7962,1.3686,0;7.2934,2.2361,0;2.6938,-.3125,0;7.2935,.5011,0;.868,1.5138,0;;1.736,-.0012,0;8.2987,.5011,0;6.7858,1.3685,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;8.8,-.3642,0;5.7858,1.3685,0;2.6938,1.3169,0;4.7858,1.3684,0;4.7859,-.3636,0;-.8675,1.5032,0;.8675,-1.4978,0;8.5492,2.6688,0;9.2962,1.3687,0;7.0447,2.6698,0;2.8483,-.788,0;7.0448,.0673,0;.868,2.0138,0;-.4327,-.2506,0;8.3674,-.6148,0;9.2326,-.1135,0;9.0507,-.7968,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5197962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197962.sdf