CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191894 (2534234)

Formula C₂₀H₂₆FN₃O

MW 343.44

InChIKey UQFSJQFLFGXJCN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.6561

PSA 67.15

MR 102.945

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.01208

PM7_Total_Energy_ev -4127.73924

PM7_Electronic_Energy_ev -29826.50975

PM7_Dipole_Debye 5.68874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.657

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 406.26

PM7_COSMO_Volue_cubic_ang 432.69

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 7.657

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -4.069

PM7_Electronigativity_ev 4.069

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 2.3072409420289857

OPENEYE_Name ~{N}-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]heptanamide

SMILES c1ccc(c(c1)CNc2ccc(c(c2)N)NC(=O)CCCCCC)F

Canonical_SMILES CCCCCCC(=O)Nc1ccc(cc1N)NCc1ccccc1F

InChI 1/C20H26FN3O/c1-2-3-4-5-10-20(25)24-19-12-11-16(13-18(19)22)23-14-15-8-6-7-9-17(15)21/h6-9,11-13,23H,2-5,10,14,22H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H26FN3O/c1-2-3-4-5-10-20(25)24-19-12-11-16(13-18(19)22)23-14-15-8-6-7-9-17(15)21/h6-9,11-13,23H,2-5,10,14,22H2,1H3,(H,24,25)

AuxInfo 1/1/N:14,17,19,20,18,1,2,3,6,16,4,5,7,15,8,9,12,11,10,13,25,21,23,22,24/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;s7d10;d6s8;;;s8;s13;s14;s16;s17;s18s19;s11;s10s13;s9s15;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3353,2.4912,0;5.202,1.9924,0;-.8675,1.5027,0;3.4655,.9898,0;.8675,1.5027,0;3.467,1.995,0;5.2005,.9872,0;4.3323,.4808,0;0,2.0104,0;6.9326,.9897,0;12.1331,-2.0027,0;1.735,2.0001,0;7.7993,.491,0;11.2663,-1.504,0;8.6661,-.0077,0;10.3996,-1.0052,0;9.5328,-.5065,0;4.3308,-.5192,0;6.0673,.4885,0;2.6025,2.4976,0;6.9311,1.9897,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.336,2.9912,0;5.6351,2.2424,0;-1.3012,1.7514,0;3.0314,.7418,0;12.3825,-1.5693,0;11.8837,-2.4361,0;12.5665,-2.2521,0;1.4863,2.4339,0;1.9837,1.5664,0;8.0487,.9244,0;7.55,.0576,0;11.017,-1.9373,0;11.5157,-1.0706,0;8.9155,.4256,0;8.4167,-.4411,0;10.1502,-1.4386,0;10.649,-.5719,0;9.7822,-.0731,0;9.2835,-.9399,0;4.7634,-.7698,0;3.8974,-.7685,0;6.068,-.0115,0;2.604,2.9976,0;

Duplicates CHEMBL5191894

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191894.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191894.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191894.sdf

Formula	C₂₀H₂₆FN₃O
MW	343.44
InChIKey	UQFSJQFLFGXJCN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.6561
PSA	67.15
MR	102.945
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.01208
PM7_Total_Energy_ev	-4127.73924
PM7_Electronic_Energy_ev	-29826.50975
PM7_Dipole_Debye	5.68874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.657
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	406.26
PM7_COSMO_Volue_cubic_ang	432.69
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	7.657
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-4.069
PM7_Electronigativity_ev	4.069
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	2.3072409420289857
OPENEYE_Name	~{N}-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]heptanamide
SMILES	c1ccc(c(c1)CNc2ccc(c(c2)N)NC(=O)CCCCCC)F
Canonical_SMILES	CCCCCCC(=O)Nc1ccc(cc1N)NCc1ccccc1F
InChI	1/C20H26FN3O/c1-2-3-4-5-10-20(25)24-19-12-11-16(13-18(19)22)23-14-15-8-6-7-9-17(15)21/h6-9,11-13,23H,2-5,10,14,22H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H26FN3O/c1-2-3-4-5-10-20(25)24-19-12-11-16(13-18(19)22)23-14-15-8-6-7-9-17(15)21/h6-9,11-13,23H,2-5,10,14,22H2,1H3,(H,24,25)
AuxInfo	1/1/N:14,17,19,20,18,1,2,3,6,16,4,5,7,15,8,9,12,11,10,13,25,21,23,22,24/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;s7d10;d6s8;;;s8;s13;s14;s16;s17;s18s19;s11;s10s13;s9s15;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3353,2.4912,0;5.202,1.9924,0;-.8675,1.5027,0;3.4655,.9898,0;.8675,1.5027,0;3.467,1.995,0;5.2005,.9872,0;4.3323,.4808,0;0,2.0104,0;6.9326,.9897,0;12.1331,-2.0027,0;1.735,2.0001,0;7.7993,.491,0;11.2663,-1.504,0;8.6661,-.0077,0;10.3996,-1.0052,0;9.5328,-.5065,0;4.3308,-.5192,0;6.0673,.4885,0;2.6025,2.4976,0;6.9311,1.9897,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.336,2.9912,0;5.6351,2.2424,0;-1.3012,1.7514,0;3.0314,.7418,0;12.3825,-1.5693,0;11.8837,-2.4361,0;12.5665,-2.2521,0;1.4863,2.4339,0;1.9837,1.5664,0;8.0487,.9244,0;7.55,.0576,0;11.017,-1.9373,0;11.5157,-1.0706,0;8.9155,.4256,0;8.4167,-.4411,0;10.1502,-1.4386,0;10.649,-.5719,0;9.7822,-.0731,0;9.2835,-.9399,0;4.7634,-.7698,0;3.8974,-.7685,0;6.068,-.0115,0;2.604,2.9976,0;
Duplicates	CHEMBL5191894
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191894.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191894.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191894.sdf