CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111246_p7 (12229)

Formula C₂₂H₂₂FN₃O₃

MW 395.43

InChIKey LFOZXTXYMDLZAO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.9512

PSA 79.15

MR 116.451

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.09539

PM7_Total_Energy_ev -4902.72297

PM7_Electronic_Energy_ev -41346.75163

PM7_Dipole_Debye 40.84665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.872

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 376.36

PM7_COSMO_Volue_cubic_ang 454.86

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 6.872

PM7_Energy_Gap_ev 5.228

PM7_Global_Hardness_ev 2.614

PM7_Global_Softness_ev 0.38255547054322875

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -0.6535

PM7_Electrophilicity_ev 3.467973221117062

OPENEYE_Name 7-[(4~{a}~{S},6~{R},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-quinoline-3-carboxylate

SMILES C#Cc1c2c(cc(c1N3CC4CCC[NH2+]C4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-]

Canonical_SMILES C#Cc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@@H]2[C@H](C1)CCC[NH2+]2

InChI 1/C22H22FN3O3/c1-2-14-19-15(21(27)16(22(28)29)10-26(19)13-5-6-13)8-17(23)20(14)25-9-12-4-3-7-24-18(12)11-25/h1,8,10,12-13,18,24H,3-7,9,11H2,(H,28,29)/f/h24H

InChI_3D 1S/C22H22FN3O3/c1-2-14-19-15(21(27)16(22(28)29)10-26(19)13-5-6-13)8-17(23)20(14)25-9-12-4-3-7-24-18(12)11-25/h1,8,10,12-13,18,24H,3-7,9,11H2,(H,28,29)/p+1/t12-,18+/m0/s1

AuxInfo 1/1/N:1,2,13,14,15,16,17,3,18,9,19,20,21,4,5,11,8,22,6,7,10,12,29,23,25,24,26,27,28/E:(5,6)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s2;d3;d4s5;s4;s3d7;;s5;d9s10;s11;;s13;;s15;s13;;;s14s18;s15s16;s19s20;s17s22;s6s9s21;s7s18s19;d10;d12;s12;s8;s1;s3;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;/rC:.8707,3.5185,0;.8707,2.5185,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4673,3.5778,0;-2.4617,3.5866,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-3.4624,1.8416,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,4.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-2.4614,2.7142,0;2.1255,3.3511,0;-1.9653,1.8942,0;-3.375,1.3493,0;-3.9317,1.669,0;

Duplicates CHEMBL111246_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p7.sdf

Formula	C₂₂H₂₂FN₃O₃
MW	395.43
InChIKey	LFOZXTXYMDLZAO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.9512
PSA	79.15
MR	116.451
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.09539
PM7_Total_Energy_ev	-4902.72297
PM7_Electronic_Energy_ev	-41346.75163
PM7_Dipole_Debye	40.84665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.872
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	376.36
PM7_COSMO_Volue_cubic_ang	454.86
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	6.872
PM7_Energy_Gap_ev	5.228
PM7_Global_Hardness_ev	2.614
PM7_Global_Softness_ev	0.38255547054322875
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-0.6535
PM7_Electrophilicity_ev	3.467973221117062
OPENEYE_Name	7-[(4~{a}~{S},6~{R},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-quinoline-3-carboxylate
SMILES	C#Cc1c2c(cc(c1N3CC4CCC[NH2+]C4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-]
Canonical_SMILES	C#Cc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@@H]2[C@H](C1)CCC[NH2+]2
InChI	1/C22H22FN3O3/c1-2-14-19-15(21(27)16(22(28)29)10-26(19)13-5-6-13)8-17(23)20(14)25-9-12-4-3-7-24-18(12)11-25/h1,8,10,12-13,18,24H,3-7,9,11H2,(H,28,29)/f/h24H
InChI_3D	1S/C22H22FN3O3/c1-2-14-19-15(21(27)16(22(28)29)10-26(19)13-5-6-13)8-17(23)20(14)25-9-12-4-3-7-24-18(12)11-25/h1,8,10,12-13,18,24H,3-7,9,11H2,(H,28,29)/p+1/t12-,18+/m0/s1
AuxInfo	1/1/N:1,2,13,14,15,16,17,3,18,9,19,20,21,4,5,11,8,22,6,7,10,12,29,23,25,24,26,27,28/E:(5,6)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s2;d3;d4s5;s4;s3d7;;s5;d9s10;s11;;s13;;s15;s13;;;s14s18;s15s16;s19s20;s17s22;s6s9s21;s7s18s19;d10;d12;s12;s8;s1;s3;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;/rC:.8707,3.5185,0;.8707,2.5185,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4673,3.5778,0;-2.4617,3.5866,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-3.4624,1.8416,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,4.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-2.4614,2.7142,0;2.1255,3.3511,0;-1.9653,1.8942,0;-3.375,1.3493,0;-3.9317,1.669,0;
Duplicates	CHEMBL111246_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p7.sdf