CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192819 (2535259)

Formula C₂₁H₂₈FN₃O

MW 357.47

InChIKey KPKWTGYKQCBZCO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

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 4.52

logP 5.6986

PSA 67.15

MR 107.752

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.9958

PM7_Total_Energy_ev -4277.79439

PM7_Electronic_Energy_ev -31198.82398

PM7_Dipole_Debye 5.89041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.688

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 427.6

PM7_COSMO_Volue_cubic_ang 458.3

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 7.688

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.0065

PM7_Electronigativity_ev 4.0065

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 2.18009537552628

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

SMILES c1cc(ccc1CCNc2ccc(c(c2)N)NC(=O)CCCCCC)F

Canonical_SMILES CCCCCCC(=O)Nc1ccc(cc1N)NCCc1ccc(cc1)F

InChI 1/C21H28FN3O/c1-2-3-4-5-6-21(26)25-20-12-11-18(15-19(20)23)24-14-13-16-7-9-17(22)10-8-16/h7-12,15,24H,2-6,13-14,23H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H28FN3O/c1-2-3-4-5-6-21(26)25-20-12-11-18(15-19(20)23)24-14-13-16-7-9-17(22)10-8-16/h7-12,15,24H,2-6,13-14,23H2,1H3,(H,25,26)

AuxInfo 1/1/N:14,17,19,20,18,16,1,2,5,6,3,4,15,21,7,8,12,9,11,10,13,26,22,24,23,25/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s8;s13;s14;s16;s17;s18s19;s15;s11;s10s13;s9s21;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;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-4.5,0;-1.7313,-5.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7373,-2.9987,0;;-.866,-3.5,0;-2.6026,-4.5025,0;-2.61,-3.4974,0;0,2.0104,0;-3.462,-6.0063,0;-8.6449,-9.0291,0;0,-1,0;-4.3258,-6.5101,0;-7.7811,-8.5253,0;-5.1896,-7.0139,0;-6.9173,-8.0215,0;-6.0535,-7.5177,0;0,-2,0;-3.4767,-2.9986,0;-3.4664,-5.0063,0;0,-3,0;-2.5938,-6.5025,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.7494,0;-1.7299,-5.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7365,-2.4987,0;-8.393,-9.461,0;-8.8968,-8.5972,0;-9.0768,-9.281,0;.5,-1,0;-.5,-1,0;-4.0739,-6.942,0;-4.5777,-6.0782,0;-8.033,-8.0934,0;-7.5292,-8.9572,0;-4.9377,-7.4458,0;-5.4416,-6.582,0;-7.1692,-7.5896,0;-6.6654,-8.4534,0;-5.8016,-7.9496,0;-6.3054,-7.0858,0;.5,-2,0;-.5,-2,0;-3.4775,-2.4986,0;-3.9094,-3.2492,0;-3.9005,-4.7582,0;.433,-3.25,0;

Duplicates CHEMBL5192819

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192819.sdf

Formula	C₂₁H₂₈FN₃O
MW	357.47
InChIKey	KPKWTGYKQCBZCO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
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	4.52
logP	5.6986
PSA	67.15
MR	107.752
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.9958
PM7_Total_Energy_ev	-4277.79439
PM7_Electronic_Energy_ev	-31198.82398
PM7_Dipole_Debye	5.89041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.688
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	427.6
PM7_COSMO_Volue_cubic_ang	458.3
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	7.688
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.0065
PM7_Electronigativity_ev	4.0065
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	2.18009537552628
OPENEYE_Name	~{N}-[2-amino-4-[2-(4-fluorophenyl)ethylamino]phenyl]heptanamide
SMILES	c1cc(ccc1CCNc2ccc(c(c2)N)NC(=O)CCCCCC)F
Canonical_SMILES	CCCCCCC(=O)Nc1ccc(cc1N)NCCc1ccc(cc1)F
InChI	1/C21H28FN3O/c1-2-3-4-5-6-21(26)25-20-12-11-18(15-19(20)23)24-14-13-16-7-9-17(22)10-8-16/h7-12,15,24H,2-6,13-14,23H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H28FN3O/c1-2-3-4-5-6-21(26)25-20-12-11-18(15-19(20)23)24-14-13-16-7-9-17(22)10-8-16/h7-12,15,24H,2-6,13-14,23H2,1H3,(H,25,26)
AuxInfo	1/1/N:14,17,19,20,18,16,1,2,5,6,3,4,15,21,7,8,12,9,11,10,13,26,22,24,23,25/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s8;s13;s14;s16;s17;s18s19;s15;s11;s10s13;s9s21;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;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-4.5,0;-1.7313,-5.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7373,-2.9987,0;;-.866,-3.5,0;-2.6026,-4.5025,0;-2.61,-3.4974,0;0,2.0104,0;-3.462,-6.0063,0;-8.6449,-9.0291,0;0,-1,0;-4.3258,-6.5101,0;-7.7811,-8.5253,0;-5.1896,-7.0139,0;-6.9173,-8.0215,0;-6.0535,-7.5177,0;0,-2,0;-3.4767,-2.9986,0;-3.4664,-5.0063,0;0,-3,0;-2.5938,-6.5025,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.7494,0;-1.7299,-5.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7365,-2.4987,0;-8.393,-9.461,0;-8.8968,-8.5972,0;-9.0768,-9.281,0;.5,-1,0;-.5,-1,0;-4.0739,-6.942,0;-4.5777,-6.0782,0;-8.033,-8.0934,0;-7.5292,-8.9572,0;-4.9377,-7.4458,0;-5.4416,-6.582,0;-7.1692,-7.5896,0;-6.6654,-8.4534,0;-5.8016,-7.9496,0;-6.3054,-7.0858,0;.5,-2,0;-.5,-2,0;-3.4775,-2.4986,0;-3.9094,-3.2492,0;-3.9005,-4.7582,0;.433,-3.25,0;
Duplicates	CHEMBL5192819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192819.sdf