CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194947_p7 (2537606)

Formula C₁₉H₂₄F₂N₃O₂

MW 364.42

InChIKey WEWDGPNKOHRMCP-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 14.02679

PM7_Total_Energy_ev -4731.56258

PM7_Electronic_Energy_ev -34720.0189

PM7_Dipole_Debye 26.70022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.145

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 394.83

PM7_COSMO_Volue_cubic_ang 436.29

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 11.145

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -7.4365

PM7_Electronigativity_ev 7.4365

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 7.45605126735877

OPENEYE_Name [(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2,6-difluoro-phenoxy]methyl]-3-methyl-butyl]ammonium

SMILES c1cnc(cc1c2cc(c(c(c2)F)OCC(CC(C)C)[NH3+])F)NC(=O)C

Canonical_SMILES CC(C[C@@H](COc1c(F)cc(cc1F)c1ccnc(c1)NC(=O)C)[NH3+])C

InChI 1/C19H23F2N3O2/c1-11(2)6-15(22)10-26-19-16(20)7-14(8-17(19)21)13-4-5-23-18(9-13)24-12(3)25/h4-5,7-9,11,15H,6,10,22H2,1-3H3,(H,23,24,25)/p+1/fC19H24F2N3O2/h22,24H/q+1

InChI_3D 1S/C19H23F2N3O2/c1-11(2)6-15(22)10-26-19-16(20)7-14(8-17(19)21)13-4-5-23-18(9-13)24-12(3)25/h4-5,7-9,11,15H,6,10,22H2,1-3H3,(H,23,24,25)/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,15,13,1,5,16,2,3,4,17,18,12,6,7,19,9,10,11,8,25,26,21,20,22,23,24/E:(1,2)(7,8)(16,17)(20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d4;d2s3s6;;s2d8;d3s8;s4;;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;-.8653,-1.5013,0;.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.0001,-3.0052,0;-.8697,-2.5013,0;.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;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;-1.298,-1.2506,0;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;3.3791,-7.1361,0;2.5153,-6.6323,0;2.6953,-7.3161,0;4.5667,-6.0923,0;4.0629,-6.9561,0;4.7467,-6.7761,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.7029,-5.5885,0;1.9753,-4.5809,0;1.6514,-6.1285,0;.7876,-5.6247,0;2.1673,1.7489,0;.9676,-6.3085,0;

Duplicates CHEMBL5194947_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194947_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194947_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194947_p7.sdf

Formula	C₁₉H₂₄F₂N₃O₂
MW	364.42
InChIKey	WEWDGPNKOHRMCP-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	14.02679
PM7_Total_Energy_ev	-4731.56258
PM7_Electronic_Energy_ev	-34720.0189
PM7_Dipole_Debye	26.70022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.145
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	394.83
PM7_COSMO_Volue_cubic_ang	436.29
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	11.145
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-7.4365
PM7_Electronigativity_ev	7.4365
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	7.45605126735877
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2,6-difluoro-phenoxy]methyl]-3-methyl-butyl]ammonium
SMILES	c1cnc(cc1c2cc(c(c(c2)F)OCC(CC(C)C)[NH3+])F)NC(=O)C
Canonical_SMILES	CC(C[C@@H](COc1c(F)cc(cc1F)c1ccnc(c1)NC(=O)C)[NH3+])C
InChI	1/C19H23F2N3O2/c1-11(2)6-15(22)10-26-19-16(20)7-14(8-17(19)21)13-4-5-23-18(9-13)24-12(3)25/h4-5,7-9,11,15H,6,10,22H2,1-3H3,(H,23,24,25)/p+1/fC19H24F2N3O2/h22,24H/q+1
InChI_3D	1S/C19H23F2N3O2/c1-11(2)6-15(22)10-26-19-16(20)7-14(8-17(19)21)13-4-5-23-18(9-13)24-12(3)25/h4-5,7-9,11,15H,6,10,22H2,1-3H3,(H,23,24,25)/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,15,13,1,5,16,2,3,4,17,18,12,6,7,19,9,10,11,8,25,26,21,20,22,23,24/E:(1,2)(7,8)(16,17)(20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d4;d2s3s6;;s2d8;d3s8;s4;;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;-.8653,-1.5013,0;.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.0001,-3.0052,0;-.8697,-2.5013,0;.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;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;-1.298,-1.2506,0;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;3.3791,-7.1361,0;2.5153,-6.6323,0;2.6953,-7.3161,0;4.5667,-6.0923,0;4.0629,-6.9561,0;4.7467,-6.7761,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.7029,-5.5885,0;1.9753,-4.5809,0;1.6514,-6.1285,0;.7876,-5.6247,0;2.1673,1.7489,0;.9676,-6.3085,0;
Duplicates	CHEMBL5194947_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194947_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194947_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194947_p7.sdf