CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197697_p0 (2540598)

Formula C₂₁H₂₄FN₃O₂

MW 369.44

InChIKey LKLDBZGCNTWFJM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.1227

PSA 64.93

MR 107.235

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.44638

PM7_Total_Energy_ev -4516.86304

PM7_Electronic_Energy_ev -32968.68286

PM7_Dipole_Debye 6.55223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 409.22

PM7_COSMO_Volue_cubic_ang 454.78

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.9419675892206847

OPENEYE_Name ~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)-1-piperidyl]methyl]benzamide

SMILES c1cc(ccc1C(=O)NN=Cc2ccc(cc2)F)CN3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)F

InChI 1/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/b23-13+

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,15,16,17,18,13,20,21,9,11,19,10,12,14,27,22,24,23,26,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.5996,10.5183,0;-.8646,10.5183,0;.8675,4.5181,0;-.8675,4.5181,0;-2.5996,11.5235,0;-.8646,11.5235,0;-1.7321,10.0208,0;0,6.0208,0;0,4.0104,0;-1.7321,12.0312,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;-1.7321,13.0312,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.0322,10.2677,0;-.4319,10.2677,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.0333,11.7722,0;-.4308,11.7722,0;-2.1651,8.7708,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;

Duplicates CHEMBL5197697_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p0.sdf

Formula	C₂₁H₂₄FN₃O₂
MW	369.44
InChIKey	LKLDBZGCNTWFJM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.1227
PSA	64.93
MR	107.235
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.44638
PM7_Total_Energy_ev	-4516.86304
PM7_Electronic_Energy_ev	-32968.68286
PM7_Dipole_Debye	6.55223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	409.22
PM7_COSMO_Volue_cubic_ang	454.78
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.9419675892206847
OPENEYE_Name	~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)-1-piperidyl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2ccc(cc2)F)CN3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)F
InChI	1/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/b23-13+
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,15,16,17,18,13,20,21,9,11,19,10,12,14,27,22,24,23,26,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.5996,10.5183,0;-.8646,10.5183,0;.8675,4.5181,0;-.8675,4.5181,0;-2.5996,11.5235,0;-.8646,11.5235,0;-1.7321,10.0208,0;0,6.0208,0;0,4.0104,0;-1.7321,12.0312,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;-1.7321,13.0312,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.0322,10.2677,0;-.4319,10.2677,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.0333,11.7722,0;-.4308,11.7722,0;-2.1651,8.7708,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;
Duplicates	CHEMBL5197697_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p0.sdf