CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192519_p7 (2534910)

Formula C₁₉H₁₉FN₃O₂

MW 340.38

InChIKey WMAVWQFKYRDSKG-LOLBTIFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.8029

PSA 57.87

MR 100.182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.05105

PM7_Total_Energy_ev -4196.24504

PM7_Electronic_Energy_ev -31160.67851

PM7_Dipole_Debye 8.62644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.821

PM7_LUMO_Energy_ev -4.97

PM7_COSMO_Area_square_ang 349.89

PM7_COSMO_Volue_cubic_ang 393.93

PM7_Electron_Affinity_ev 4.97

PM7_Ionization_Energy_ev 11.821

PM7_Energy_Gap_ev 6.851

PM7_Global_Hardness_ev 3.4255

PM7_Global_Softness_ev 0.29192818566632606

PM7_Chemical_Potential_ev -8.3955

PM7_Electronigativity_ev 8.3955

PM7_Back_Donation_Energy_ev -0.856375

PM7_Electrophilicity_ev 10.288194460662677

OPENEYE_Name (~{E})-1-(5-fluoro-2-hydroxy-phenyl)-3-[(1~{R},2~{S},4~{R},5~{R})-5-(2-pyridyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

SMILES c1ccnc(c1)N2CC3CC2C[NH+]3C=CC(=O)c4cc(ccc4O)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)/C=C/[NH+]1C[C@H]2C[C@@H]1CN2c1ccccn1)O

InChI 1/C19H18FN3O2/c20-13-4-5-17(24)16(9-13)18(25)6-8-22-11-15-10-14(22)12-23(15)19-3-1-2-7-21-19/h1-9,14-15,24H,10-12H2/p+1/fC19H19FN3O2/h22H/q+1

InChI_3D 1S/C19H18FN3O2/c20-13-4-5-17(24)16(9-13)18(25)6-8-22-11-15-10-14(22)12-23(15)19-3-1-2-7-21-19/h1-9,14-15,24H,10-12H2/p+1/b8-6+/t14-,15-/m1/s1

AuxInfo 1/1/N:1,2,5,4,3,12,7,13,6,15,17,16,10,18,19,8,9,14,11,25,20,22,21,24,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;w12;s8s12;;;;s15s16;s15s17;d7s11;s11s16s19;s13s17s18;d14;s9;s10;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s24;s22;/rC:2.6022,-.4891,0;2.6103,-1.4891,0;-7.3855,2.6525,0;-7.0449,3.5983,0;1.7351,.009,0;-5.4125,3.0104,0;1.7424,-1.9962,0;-5.7531,2.0647,0;-6.7378,1.8905,0;-6.0567,3.782,0;.8671,-.4981,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;.8664,-1.5032,0;;-1.7572,1.018,0;-5.4489,.3596,0;-7.0766,.9497,0;-5.7179,4.7229,0;3.0339,-.2369,0;3.0449,-1.7362,0;-7.8774,2.5633,0;-7.3687,3.9792,0;1.7332,.509,0;-4.9201,3.0975,0;1.7464,-2.4961,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-6.7539,.5678,0;-1.9301,1.4872,0;

Duplicates CHEMBL5192519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192519_p7.sdf

Formula	C₁₉H₁₉FN₃O₂
MW	340.38
InChIKey	WMAVWQFKYRDSKG-LOLBTIFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.8029
PSA	57.87
MR	100.182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.05105
PM7_Total_Energy_ev	-4196.24504
PM7_Electronic_Energy_ev	-31160.67851
PM7_Dipole_Debye	8.62644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.821
PM7_LUMO_Energy_ev	-4.97
PM7_COSMO_Area_square_ang	349.89
PM7_COSMO_Volue_cubic_ang	393.93
PM7_Electron_Affinity_ev	4.97
PM7_Ionization_Energy_ev	11.821
PM7_Energy_Gap_ev	6.851
PM7_Global_Hardness_ev	3.4255
PM7_Global_Softness_ev	0.29192818566632606
PM7_Chemical_Potential_ev	-8.3955
PM7_Electronigativity_ev	8.3955
PM7_Back_Donation_Energy_ev	-0.856375
PM7_Electrophilicity_ev	10.288194460662677
OPENEYE_Name	(~{E})-1-(5-fluoro-2-hydroxy-phenyl)-3-[(1~{R},2~{S},4~{R},5~{R})-5-(2-pyridyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES	c1ccnc(c1)N2CC3CC2C[NH+]3C=CC(=O)c4cc(ccc4O)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)/C=C/[NH+]1C[C@H]2C[C@@H]1CN2c1ccccn1)O
InChI	1/C19H18FN3O2/c20-13-4-5-17(24)16(9-13)18(25)6-8-22-11-15-10-14(22)12-23(15)19-3-1-2-7-21-19/h1-9,14-15,24H,10-12H2/p+1/fC19H19FN3O2/h22H/q+1
InChI_3D	1S/C19H18FN3O2/c20-13-4-5-17(24)16(9-13)18(25)6-8-22-11-15-10-14(22)12-23(15)19-3-1-2-7-21-19/h1-9,14-15,24H,10-12H2/p+1/b8-6+/t14-,15-/m1/s1
AuxInfo	1/1/N:1,2,5,4,3,12,7,13,6,15,17,16,10,18,19,8,9,14,11,25,20,22,21,24,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;w12;s8s12;;;;s15s16;s15s17;d7s11;s11s16s19;s13s17s18;d14;s9;s10;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s24;s22;/rC:2.6022,-.4891,0;2.6103,-1.4891,0;-7.3855,2.6525,0;-7.0449,3.5983,0;1.7351,.009,0;-5.4125,3.0104,0;1.7424,-1.9962,0;-5.7531,2.0647,0;-6.7378,1.8905,0;-6.0567,3.782,0;.8671,-.4981,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;.8664,-1.5032,0;;-1.7572,1.018,0;-5.4489,.3596,0;-7.0766,.9497,0;-5.7179,4.7229,0;3.0339,-.2369,0;3.0449,-1.7362,0;-7.8774,2.5633,0;-7.3687,3.9792,0;1.7332,.509,0;-4.9201,3.0975,0;1.7464,-2.4961,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-6.7539,.5678,0;-1.9301,1.4872,0;
Duplicates	CHEMBL5192519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192519_p7.sdf