CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189450_p7 (2531522)

Formula C₁₉H₂₄F₂N₃O₂

MW 364.42

InChIKey KCBBDWLXBHSCCC-CJSRYAPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.0936

PSA 78.86

MR 98.3938

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.59485

PM7_Total_Energy_ev -4731.62379

PM7_Electronic_Energy_ev -34646.80479

PM7_Dipole_Debye 29.06753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 394.87

PM7_COSMO_Volue_cubic_ang 436.02

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -7.435

PM7_Electronigativity_ev 7.435

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 7.701201588186124

OPENEYE_Name [(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2,5-difluoro-phenoxy]methyl]-3-methyl-butyl]ammonium

SMILES c1cnc(cc1c2cc(c(cc2F)OCC(CC(C)C)[NH3+])F)NC(=O)C

Canonical_SMILES CC(=O)Nc1nccc(c1)c1cc(F)c(cc1F)OC[C@H](CC(C)C)[NH3+]

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)/p+1/fC19H24F2N3O2/h22,24H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;1.6424,-6.1285,0;.7786,-5.6247,0;2.1673,1.7489,0;.9586,-6.3085,0;

Duplicates CHEMBL5189450_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p7.sdf

Formula	C₁₉H₂₄F₂N₃O₂
MW	364.42
InChIKey	KCBBDWLXBHSCCC-CJSRYAPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.0936
PSA	78.86
MR	98.3938
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.59485
PM7_Total_Energy_ev	-4731.62379
PM7_Electronic_Energy_ev	-34646.80479
PM7_Dipole_Debye	29.06753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	394.87
PM7_COSMO_Volue_cubic_ang	436.02
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-7.435
PM7_Electronigativity_ev	7.435
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	7.701201588186124
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2,5-difluoro-phenoxy]methyl]-3-methyl-butyl]ammonium
SMILES	c1cnc(cc1c2cc(c(cc2F)OCC(CC(C)C)[NH3+])F)NC(=O)C
Canonical_SMILES	CC(=O)Nc1nccc(c1)c1cc(F)c(cc1F)OC[C@H](CC(C)C)[NH3+]
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)/p+1/fC19H24F2N3O2/h22,24H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;1.6424,-6.1285,0;.7786,-5.6247,0;2.1673,1.7489,0;.9586,-6.3085,0;
Duplicates	CHEMBL5189450_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189450_p7.sdf