CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101682 (1806)

Formula C₂₀H₁₆F₂N₂O

MW 338.36

InChIKey JIQFOEIRNIDVOH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

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 4.91

logP 4.9752

PSA 41.13

MR 94.3649

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.39098

PM7_Total_Energy_ev -4270.87498

PM7_Electronic_Energy_ev -30945.87928

PM7_Dipole_Debye 3.08756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 338.22

PM7_COSMO_Volue_cubic_ang 390.03

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.546557355090112

OPENEYE_Name ~{N}-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccccc2F)NCc3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)CNc1ccccc1C(=O)Nc1ccccc1F

InChI 1/C20H16F2N2O/c21-15-11-9-14(10-12-15)13-23-18-7-3-1-5-16(18)20(25)24-19-8-4-2-6-17(19)22/h1-12,23H,13H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H16F2N2O/c21-15-11-9-14(10-12-15)13-23-18-7-3-1-5-16(18)20(25)24-19-8-4-2-6-17(19)22/h1-12,23H,13H2,(H,24,25)

AuxInfo 1/1/N:1,4,2,3,5,10,8,9,6,7,11,12,20,14,17,13,18,15,16,19,24,25,22,21,23/E:(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3;s4;d6;s7;d5;s6d7;d8s13;d9;s11d12;d10s16;s13;s14;s16s19;s15s20;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;.8675,.4975,0;-2.5966,3.5079,0;-1.7291,5.0104,0;-.8675,1.5027,0;4.3346,1.4873,0;4.3434,3.4924,0;-3.4672,4.0105,0;-2.5997,5.513,0;.8675,1.5027,0;-1.7321,4.0104,0;0,2.0104,0;3.467,1.995,0;-3.4731,5.0156,0;3.467,3.0002,0;1.735,2.0001,0;-.866,3.5104,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-4.3391,5.5156,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;1.3001,.2469,0;-2.5959,3.0079,0;-1.2958,5.2598,0;-1.3012,1.7514,0;4.3324,.9873,0;4.3478,3.9924,0;-3.8995,3.7592,0;-2.5982,6.013,0;-.616,3.9434,0;-1.116,3.0774,0;2.5981,.9976,0;.433,3.2604,0;

Duplicates CHEMBL101682

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101682.sdf

Formula	C₂₀H₁₆F₂N₂O
MW	338.36
InChIKey	JIQFOEIRNIDVOH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
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	4.91
logP	4.9752
PSA	41.13
MR	94.3649
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.39098
PM7_Total_Energy_ev	-4270.87498
PM7_Electronic_Energy_ev	-30945.87928
PM7_Dipole_Debye	3.08756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	338.22
PM7_COSMO_Volue_cubic_ang	390.03
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.546557355090112
OPENEYE_Name	~{N}-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccccc2F)NCc3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)CNc1ccccc1C(=O)Nc1ccccc1F
InChI	1/C20H16F2N2O/c21-15-11-9-14(10-12-15)13-23-18-7-3-1-5-16(18)20(25)24-19-8-4-2-6-17(19)22/h1-12,23H,13H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H16F2N2O/c21-15-11-9-14(10-12-15)13-23-18-7-3-1-5-16(18)20(25)24-19-8-4-2-6-17(19)22/h1-12,23H,13H2,(H,24,25)
AuxInfo	1/1/N:1,4,2,3,5,10,8,9,6,7,11,12,20,14,17,13,18,15,16,19,24,25,22,21,23/E:(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3;s4;d6;s7;d5;s6d7;d8s13;d9;s11d12;d10s16;s13;s14;s16s19;s15s20;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;.8675,.4975,0;-2.5966,3.5079,0;-1.7291,5.0104,0;-.8675,1.5027,0;4.3346,1.4873,0;4.3434,3.4924,0;-3.4672,4.0105,0;-2.5997,5.513,0;.8675,1.5027,0;-1.7321,4.0104,0;0,2.0104,0;3.467,1.995,0;-3.4731,5.0156,0;3.467,3.0002,0;1.735,2.0001,0;-.866,3.5104,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-4.3391,5.5156,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;1.3001,.2469,0;-2.5959,3.0079,0;-1.2958,5.2598,0;-1.3012,1.7514,0;4.3324,.9873,0;4.3478,3.9924,0;-3.8995,3.7592,0;-2.5982,6.013,0;-.616,3.9434,0;-1.116,3.0774,0;2.5981,.9976,0;.433,3.2604,0;
Duplicates	CHEMBL101682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101682.sdf