CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194195_p7 (2536780)

Formula C₁₉H₂₆F₂N₃O

MW 350.43

InChIKey VYPORTDNBOGDIG-XODQAJTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.8151

PSA 62.65

MR 96.8391

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.79803

PM7_Total_Energy_ev -4463.16484

PM7_Electronic_Energy_ev -33545.806

PM7_Dipole_Debye 29.60321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.888

PM7_LUMO_Energy_ev -3.81

PM7_COSMO_Area_square_ang 380.71

PM7_COSMO_Volue_cubic_ang 441.93

PM7_Electron_Affinity_ev 3.81

PM7_Ionization_Energy_ev 11.888

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -7.849

PM7_Electronigativity_ev 7.849

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 7.626491829660807

OPENEYE_Name [(1~{S})-1-[[6-[2-(difluoromethyl)-4-pyridyl]-4-methyl-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium

SMILES c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C)C(F)F

Canonical_SMILES CC(C[C@@](COc1cnc(cc1C)c1ccnc(c1)C(F)F)([NH3+])C)C

InChI 1/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/p+1/fC19H26F2N3O/h22H/q+1

InChI_3D 1S/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:12,13,11,14,1,4,3,2,15,5,16,18,7,6,9,10,8,17,19,24,25,22,21,20,23/E:(1,2)(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;s7;;;;;;s10;s12s13s15;s14s15s16;s5d9;s4d10;s19;s8s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;-2.3902,-3.3706,0;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;2.5781,-5.5165,0;.8505,-4.5089,0;1.735,2.0001,0;3.4419,-6.0204,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;-.0133,-4.0051,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;-2.1415,-3.8043,0;-2.6389,-2.9368,0;-2.8239,-3.6193,0;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;1.7862,-3.897,0;2.65,-4.4008,0;2.47,-3.717,0;2.3262,-5.9485,0;2.83,-5.0846,0;.5986,-4.9408,0;1.1024,-4.077,0;2.1687,2.2489,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;.9586,-6.3085,0;

Duplicates CHEMBL5194195_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p7.sdf

Formula	C₁₉H₂₆F₂N₃O
MW	350.43
InChIKey	VYPORTDNBOGDIG-XODQAJTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.8151
PSA	62.65
MR	96.8391
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.79803
PM7_Total_Energy_ev	-4463.16484
PM7_Electronic_Energy_ev	-33545.806
PM7_Dipole_Debye	29.60321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.888
PM7_LUMO_Energy_ev	-3.81
PM7_COSMO_Area_square_ang	380.71
PM7_COSMO_Volue_cubic_ang	441.93
PM7_Electron_Affinity_ev	3.81
PM7_Ionization_Energy_ev	11.888
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-7.849
PM7_Electronigativity_ev	7.849
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	7.626491829660807
OPENEYE_Name	[(1~{S})-1-[[6-[2-(difluoromethyl)-4-pyridyl]-4-methyl-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C)C(F)F
Canonical_SMILES	CC(C[C@@](COc1cnc(cc1C)c1ccnc(c1)C(F)F)([NH3+])C)C
InChI	1/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/p+1/fC19H26F2N3O/h22H/q+1
InChI_3D	1S/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:12,13,11,14,1,4,3,2,15,5,16,18,7,6,9,10,8,17,19,24,25,22,21,20,23/E:(1,2)(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;s7;;;;;;s10;s12s13s15;s14s15s16;s5d9;s4d10;s19;s8s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;-2.3902,-3.3706,0;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;2.5781,-5.5165,0;.8505,-4.5089,0;1.735,2.0001,0;3.4419,-6.0204,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;-.0133,-4.0051,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;-2.1415,-3.8043,0;-2.6389,-2.9368,0;-2.8239,-3.6193,0;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;1.7862,-3.897,0;2.65,-4.4008,0;2.47,-3.717,0;2.3262,-5.9485,0;2.83,-5.0846,0;.5986,-4.9408,0;1.1024,-4.077,0;2.1687,2.2489,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;.9586,-6.3085,0;
Duplicates	CHEMBL5194195_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p7.sdf