CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198578_p0 (2541504)

Formula C₁₉H₂₄FN₃O₂

MW 345.42

InChIKey JJNHJOVVASIHIL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.3716

PSA 77.24

MR 97.1781

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.74266

PM7_Total_Energy_ev -4272.56898

PM7_Electronic_Energy_ev -31477.21525

PM7_Dipole_Debye 6.40882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 382.54

PM7_COSMO_Volue_cubic_ang 425.87

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.8502791860465115

OPENEYE_Name ~{N}-[4-[4-[(2~{S})-2-amino-4-methyl-pentoxy]-3-fluoro-phenyl]-2-pyridyl]acetamide

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(CC(C)C)N

Canonical_SMILES CC(C[C@@H](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)N)C

InChI 1/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/t16-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,10,9,11,25,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;s12;;;;;s14s15s16;s16s17;s6d11;s19;s11s12;d12;s9s17;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-2.9472,-6.8842,0;-4.3148,-6.5242,0;-2.5872,-5.5166,0;-.8595,-4.509,0;-3.451,-6.0204,0;-1.7233,-5.0128,0;0,2.0104,0;-1.2195,-5.8766,0;1.735,2.0001,0;.8734,3.5027,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-2.5153,-6.6323,0;-3.3791,-7.1361,0;-2.6953,-7.3161,0;-4.0629,-6.9561,0;-4.5667,-6.0923,0;-4.7467,-6.7761,0;-2.8391,-5.0847,0;-2.3353,-5.9485,0;-.6076,-4.9409,0;-1.1114,-4.077,0;-3.7029,-5.5885,0;-1.9753,-4.5809,0;-1.4676,-6.3107,0;-.7195,-5.8744,0;2.1673,1.7489,0;

Duplicates CHEMBL5198578_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p0.sdf

Formula	C₁₉H₂₄FN₃O₂
MW	345.42
InChIKey	JJNHJOVVASIHIL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.3716
PSA	77.24
MR	97.1781
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.74266
PM7_Total_Energy_ev	-4272.56898
PM7_Electronic_Energy_ev	-31477.21525
PM7_Dipole_Debye	6.40882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	382.54
PM7_COSMO_Volue_cubic_ang	425.87
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.8502791860465115
OPENEYE_Name	~{N}-[4-[4-[(2~{S})-2-amino-4-methyl-pentoxy]-3-fluoro-phenyl]-2-pyridyl]acetamide
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(CC(C)C)N
Canonical_SMILES	CC(C[C@@H](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)N)C
InChI	1/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/t16-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,10,9,11,25,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;s12;;;;;s14s15s16;s16s17;s6d11;s19;s11s12;d12;s9s17;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-2.9472,-6.8842,0;-4.3148,-6.5242,0;-2.5872,-5.5166,0;-.8595,-4.509,0;-3.451,-6.0204,0;-1.7233,-5.0128,0;0,2.0104,0;-1.2195,-5.8766,0;1.735,2.0001,0;.8734,3.5027,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-2.5153,-6.6323,0;-3.3791,-7.1361,0;-2.6953,-7.3161,0;-4.0629,-6.9561,0;-4.5667,-6.0923,0;-4.7467,-6.7761,0;-2.8391,-5.0847,0;-2.3353,-5.9485,0;-.6076,-4.9409,0;-1.1114,-4.077,0;-3.7029,-5.5885,0;-1.9753,-4.5809,0;-1.4676,-6.3107,0;-.7195,-5.8744,0;2.1673,1.7489,0;
Duplicates	CHEMBL5198578_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p0.sdf