CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188032_p0 (2529971)

Formula C₂₀H₂₅FN₄O₂

MW 372.44

InChIKey AMOHQDAAGKYBKL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6044

PSA 57.7

MR 109.246

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.02867

PM7_Total_Energy_ev -4594.5648

PM7_Electronic_Energy_ev -36172.92442

PM7_Dipole_Debye 5.2311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 398.75

PM7_COSMO_Volue_cubic_ang 450.11

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.41574766981242

OPENEYE_Name (2~{R})-4-(2-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-2-methyl-piperazine-1-carboxamide

SMILES c1cc(cc(c1)OC)C(C)NC(=O)N2CCN(CC2C)c3ccnc(c3)F

Canonical_SMILES COc1cccc(c1)[C@H](NC(=O)N1CCN(C[C@H]1C)c1ccnc(c1)F)C

InChI 1/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,7,13,14,5,6,15,16,20,8,9,10,11,12,27,21,24,22,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s6;;;s13;;s15;s16;;;s8s18;s7d11;s9s13s15;s12s14s16;s12s20;d12;s10s19;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:4.1173,-5.3905,0;3.1173,-5.3949,0;4.6212,-6.2603,0;-.8675,.4975,0;3.1199,-7.13,0;.8675,.4975,0;-.8675,1.5027,0;2.616,-6.2602,0;;4.125,-7.1345,0;.8675,1.5027,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;-.134,-6.2602,0;4.1275,-8.8665,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;4.6263,-7.9998,0;1.735,2.0001,0;4.3661,-4.9568,0;2.8667,-4.9622,0;5.1212,-6.2581,0;-1.3001,.2469,0;2.8692,-7.5626,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;-.134,-5.7602,0;-.134,-6.7602,0;-.634,-6.2602,0;4.5609,-9.1159,0;3.6942,-8.6171,0;3.8782,-9.2999,0;.866,-6.7602,0;1.299,-5.0102,0;

Duplicates CHEMBL5188032_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p0.sdf

Formula	C₂₀H₂₅FN₄O₂
MW	372.44
InChIKey	AMOHQDAAGKYBKL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6044
PSA	57.7
MR	109.246
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.02867
PM7_Total_Energy_ev	-4594.5648
PM7_Electronic_Energy_ev	-36172.92442
PM7_Dipole_Debye	5.2311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	398.75
PM7_COSMO_Volue_cubic_ang	450.11
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.41574766981242
OPENEYE_Name	(2~{R})-4-(2-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-2-methyl-piperazine-1-carboxamide
SMILES	c1cc(cc(c1)OC)C(C)NC(=O)N2CCN(CC2C)c3ccnc(c3)F
Canonical_SMILES	COc1cccc(c1)[C@H](NC(=O)N1CCN(C[C@H]1C)c1ccnc(c1)F)C
InChI	1/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,7,13,14,5,6,15,16,20,8,9,10,11,12,27,21,24,22,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s6;;;s13;;s15;s16;;;s8s18;s7d11;s9s13s15;s12s14s16;s12s20;d12;s10s19;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:4.1173,-5.3905,0;3.1173,-5.3949,0;4.6212,-6.2603,0;-.8675,.4975,0;3.1199,-7.13,0;.8675,.4975,0;-.8675,1.5027,0;2.616,-6.2602,0;;4.125,-7.1345,0;.8675,1.5027,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;-.134,-6.2602,0;4.1275,-8.8665,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;4.6263,-7.9998,0;1.735,2.0001,0;4.3661,-4.9568,0;2.8667,-4.9622,0;5.1212,-6.2581,0;-1.3001,.2469,0;2.8692,-7.5626,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;-.134,-5.7602,0;-.134,-6.7602,0;-.634,-6.2602,0;4.5609,-9.1159,0;3.6942,-8.6171,0;3.8782,-9.2999,0;.866,-6.7602,0;1.299,-5.0102,0;
Duplicates	CHEMBL5188032_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p0.sdf