CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187325 (2529228)

Formula C₂₀H₂₄FN₃O₂

MW 357.43

InChIKey VTESKQIPCVPXGS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.2083

PSA 54.46

MR 101.877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.29684

PM7_Total_Energy_ev -4395.19309

PM7_Electronic_Energy_ev -34041.2207

PM7_Dipole_Debye 3.47717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 435.19

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.7855146537461595

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

SMILES c1cc(cc(c1)OC)C(C)NC(=O)N2CCC(CC2)c3ccncc3F

Canonical_SMILES COc1cccc(c1)[C@H](NC(=O)N1CC[C@H](CC1)c1ccncc1F)C

InChI 1/C20H24FN3O2/c1-14(16-4-3-5-17(12-16)26-2)23-20(25)24-10-7-15(8-11-24)18-6-9-22-13-19(18)21/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H24FN3O2/c1-14(16-4-3-5-17(12-16)26-2)23-20(25)24-10-7-15(8-11-24)18-6-9-22-13-19(18)21/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,23,25)/t14-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,13,14,6,15,16,5,7,20,17,9,10,8,11,12,26,21,23,22,24,25/E:(7,8)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s4;s2d5;d3s5;s7d8;;;;s13;s14;s8s13s14;;;s9s18;s6d7;s12s15s16;s12s20;d12;s10s19;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.2441,-6.7032,0;-.5254,-6.0645,0;.0719,-7.6935,0;-.8675,.4975,0;-1.6374,-7.3964,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.4653,-6.406,0;-.8697,-8.0452,0;.8675,.4975,0;-1.9328,-4.058,0;.3457,-2.6884,0;-.9845,-1.5744,0;-.2997,-3.459,0;-1.6299,-2.3451,0;0,-1.75,0;-2.9986,-5.122,0;-.2734,-9.6713,0;-2.2319,-5.764,0;0,2.0104,0;-1.2908,-3.2913,0;-1.5899,-4.9973,0;-2.9178,-3.8853,0;-1.041,-9.0304,0;1.7328,-.0038,0;.7133,-6.5304,0;-.4397,-5.5719,0;.4567,-8.0129,0;-1.3001,.2469,0;-2.1074,-7.5672,0;-1.3012,1.7514,0;1.3012,1.7514,0;.778,-2.4371,0;.6678,-3.0708,0;-1.4175,-1.3244,0;-.813,-1.1048,0;.134,-3.7078,0;-.4684,-3.9297,0;-2.0636,-2.5938,0;-1.9509,-1.9618,0;.4922,-1.6622,0;-2.6776,-4.7386,0;-3.3196,-5.5053,0;-3.3819,-4.8009,0;.0471,-9.2875,0;-.5938,-10.0551,0;.1104,-9.9918,0;-2.553,-6.1473,0;-1.0974,-5.0837,0;

Duplicates CHEMBL5187325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187325.sdf

Formula	C₂₀H₂₄FN₃O₂
MW	357.43
InChIKey	VTESKQIPCVPXGS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.2083
PSA	54.46
MR	101.877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.29684
PM7_Total_Energy_ev	-4395.19309
PM7_Electronic_Energy_ev	-34041.2207
PM7_Dipole_Debye	3.47717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	435.19
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.7855146537461595
OPENEYE_Name	4-(3-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide
SMILES	c1cc(cc(c1)OC)C(C)NC(=O)N2CCC(CC2)c3ccncc3F
Canonical_SMILES	COc1cccc(c1)[C@H](NC(=O)N1CC[C@H](CC1)c1ccncc1F)C
InChI	1/C20H24FN3O2/c1-14(16-4-3-5-17(12-16)26-2)23-20(25)24-10-7-15(8-11-24)18-6-9-22-13-19(18)21/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H24FN3O2/c1-14(16-4-3-5-17(12-16)26-2)23-20(25)24-10-7-15(8-11-24)18-6-9-22-13-19(18)21/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,23,25)/t14-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,13,14,6,15,16,5,7,20,17,9,10,8,11,12,26,21,23,22,24,25/E:(7,8)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s4;s2d5;d3s5;s7d8;;;;s13;s14;s8s13s14;;;s9s18;s6d7;s12s15s16;s12s20;d12;s10s19;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.2441,-6.7032,0;-.5254,-6.0645,0;.0719,-7.6935,0;-.8675,.4975,0;-1.6374,-7.3964,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.4653,-6.406,0;-.8697,-8.0452,0;.8675,.4975,0;-1.9328,-4.058,0;.3457,-2.6884,0;-.9845,-1.5744,0;-.2997,-3.459,0;-1.6299,-2.3451,0;0,-1.75,0;-2.9986,-5.122,0;-.2734,-9.6713,0;-2.2319,-5.764,0;0,2.0104,0;-1.2908,-3.2913,0;-1.5899,-4.9973,0;-2.9178,-3.8853,0;-1.041,-9.0304,0;1.7328,-.0038,0;.7133,-6.5304,0;-.4397,-5.5719,0;.4567,-8.0129,0;-1.3001,.2469,0;-2.1074,-7.5672,0;-1.3012,1.7514,0;1.3012,1.7514,0;.778,-2.4371,0;.6678,-3.0708,0;-1.4175,-1.3244,0;-.813,-1.1048,0;.134,-3.7078,0;-.4684,-3.9297,0;-2.0636,-2.5938,0;-1.9509,-1.9618,0;.4922,-1.6622,0;-2.6776,-4.7386,0;-3.3196,-5.5053,0;-3.3819,-4.8009,0;.0471,-9.2875,0;-.5938,-10.0551,0;.1104,-9.9918,0;-2.553,-6.1473,0;-1.0974,-5.0837,0;
Duplicates	CHEMBL5187325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187325.sdf