CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189450_p0 (2531521)

Formula C₁₉H₂₃F₂N₃O₂

MW 363.41

InChIKey KCBBDWLXBHSCCC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

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 3.38

logP 4.5107

PSA 77.24

MR 97.1361

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.01342

PM7_Total_Energy_ev -4724.70429

PM7_Electronic_Energy_ev -34304.43443

PM7_Dipole_Debye 6.04161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 387.47

PM7_COSMO_Volue_cubic_ang 434.26

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.0938344878626407

OPENEYE_Name ~{N}-[4-[4-[(2~{S})-2-amino-4-methyl-pentoxy]-2,5-difluoro-phenyl]-2-pyridyl]acetamide

SMILES c1cnc(cc1c2cc(c(cc2F)OCC(CC(C)C)N)F)NC(=O)C

Canonical_SMILES CC(C[C@@H](COc1cc(F)c(cc1F)c1ccnc(c1)NC(=O)C)N)C

InChI 1/C19H23F2N3O2/c1-11(2)6-14(22)10-26-18-9-16(20)15(8-17(18)21)13-4-5-23-19(7-13)24-12(3)25/h4-5,7-9,11,14H,6,10,22H2,1-3H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C19H23F2N3O2/c1-11(2)6-14(22)10-26-18-9-16(20)15(8-17(18)21)13-4-5-23-19(7-13)24-12(3)25/h4-5,7-9,11,14H,6,10,22H2,1-3H3,(H,23,24,25)/t14-/m0/s1

AuxInfo 1/1/N:14,15,13,1,5,16,3,2,4,17,18,12,6,19,7,10,9,8,11,26,25,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d3;d2s6;s4;s2d8;d4s7;s3;;s12;;;;;s14s15s16;s16s17;s5d11;s19;s11s12;d12;s8s17;s9;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;/rC:-.8675,.4975,0;.872,-1.5,0;.8675,.4975,0;-.8631,-2.5051,0;-.8675,1.5027,0;;0,-1,0;.0089,-3.0051,0;.8721,-2.5001,0;-.872,-1.5,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-3.9457,-5.1565,0;-4.3057,-6.5242,0;-2.5781,-5.5165,0;-.8505,-4.5089,0;-3.4419,-6.0204,0;-1.7143,-5.0127,0;0,2.0104,0;-1.2105,-5.8766,0;1.735,2.0001,0;.8734,3.5027,0;.0133,-4.0051,0;1.7396,-2.9975,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3046,-1.2494,0;1.3001,.2469,0;-1.2946,-2.7577,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-3.5138,-4.9046,0;-4.3776,-5.4084,0;-4.1976,-4.7246,0;-4.5576,-6.0923,0;-4.0538,-6.9561,0;-4.7376,-6.7761,0;-2.3262,-5.9485,0;-2.83,-5.0846,0;-.5986,-4.9408,0;-1.1024,-4.077,0;-3.19,-6.4523,0;-1.9662,-4.5808,0;-1.4586,-6.3107,0;-.7105,-5.8744,0;2.1673,1.7489,0;

Duplicates CHEMBL5189450_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p0.sdf

Formula	C₁₉H₂₃F₂N₃O₂
MW	363.41
InChIKey	KCBBDWLXBHSCCC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
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	3.38
logP	4.5107
PSA	77.24
MR	97.1361
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.01342
PM7_Total_Energy_ev	-4724.70429
PM7_Electronic_Energy_ev	-34304.43443
PM7_Dipole_Debye	6.04161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	387.47
PM7_COSMO_Volue_cubic_ang	434.26
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.0938344878626407
OPENEYE_Name	~{N}-[4-[4-[(2~{S})-2-amino-4-methyl-pentoxy]-2,5-difluoro-phenyl]-2-pyridyl]acetamide
SMILES	c1cnc(cc1c2cc(c(cc2F)OCC(CC(C)C)N)F)NC(=O)C
Canonical_SMILES	CC(C[C@@H](COc1cc(F)c(cc1F)c1ccnc(c1)NC(=O)C)N)C
InChI	1/C19H23F2N3O2/c1-11(2)6-14(22)10-26-18-9-16(20)15(8-17(18)21)13-4-5-23-19(7-13)24-12(3)25/h4-5,7-9,11,14H,6,10,22H2,1-3H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C19H23F2N3O2/c1-11(2)6-14(22)10-26-18-9-16(20)15(8-17(18)21)13-4-5-23-19(7-13)24-12(3)25/h4-5,7-9,11,14H,6,10,22H2,1-3H3,(H,23,24,25)/t14-/m0/s1
AuxInfo	1/1/N:14,15,13,1,5,16,3,2,4,17,18,12,6,19,7,10,9,8,11,26,25,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d3;d2s6;s4;s2d8;d4s7;s3;;s12;;;;;s14s15s16;s16s17;s5d11;s19;s11s12;d12;s8s17;s9;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;/rC:-.8675,.4975,0;.872,-1.5,0;.8675,.4975,0;-.8631,-2.5051,0;-.8675,1.5027,0;;0,-1,0;.0089,-3.0051,0;.8721,-2.5001,0;-.872,-1.5,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-3.9457,-5.1565,0;-4.3057,-6.5242,0;-2.5781,-5.5165,0;-.8505,-4.5089,0;-3.4419,-6.0204,0;-1.7143,-5.0127,0;0,2.0104,0;-1.2105,-5.8766,0;1.735,2.0001,0;.8734,3.5027,0;.0133,-4.0051,0;1.7396,-2.9975,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3046,-1.2494,0;1.3001,.2469,0;-1.2946,-2.7577,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-3.5138,-4.9046,0;-4.3776,-5.4084,0;-4.1976,-4.7246,0;-4.5576,-6.0923,0;-4.0538,-6.9561,0;-4.7376,-6.7761,0;-2.3262,-5.9485,0;-2.83,-5.0846,0;-.5986,-4.9408,0;-1.1024,-4.077,0;-3.19,-6.4523,0;-1.9662,-4.5808,0;-1.4586,-6.3107,0;-.7105,-5.8744,0;2.1673,1.7489,0;
Duplicates	CHEMBL5189450_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p0.sdf