CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111246_p0 (12228)

Formula C₂₂H₂₂FN₃O₃

MW 395.43

InChIKey LFOZXTXYMDLZAO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.737

PSA 74.57

MR 115.488

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.23098

PM7_Total_Energy_ev -4906.22899

PM7_Electronic_Energy_ev -40934.20336

PM7_Dipole_Debye 7.40051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 379.78

PM7_COSMO_Volue_cubic_ang 457.15

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.1649238533908273

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-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES C#Cc1c2c(cc(c1N3CC4CCCNC4C3)F)c(=O)c(cn2C5CC5)C(=O)O

Canonical_SMILES C#Cc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

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/h28H

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)/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:1,2,13,14,15,16,17,3,18,9,19,20,21,4,5,11,8,22,6,7,10,12,29,23,25,24,26,28,27/E:(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.6654,1.3836,0;-3.7114,1.408,0;5.6441,-.2695,0;

Duplicates CHEMBL111246_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p0.sdf

Formula	C₂₂H₂₂FN₃O₃
MW	395.43
InChIKey	LFOZXTXYMDLZAO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.737
PSA	74.57
MR	115.488
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.23098
PM7_Total_Energy_ev	-4906.22899
PM7_Electronic_Energy_ev	-40934.20336
PM7_Dipole_Debye	7.40051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	379.78
PM7_COSMO_Volue_cubic_ang	457.15
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.1649238533908273
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-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	C#Cc1c2c(cc(c1N3CC4CCCNC4C3)F)c(=O)c(cn2C5CC5)C(=O)O
Canonical_SMILES	C#Cc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
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/h28H
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)/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:1,2,13,14,15,16,17,3,18,9,19,20,21,4,5,11,8,22,6,7,10,12,29,23,25,24,26,28,27/E:(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.6654,1.3836,0;-3.7114,1.408,0;5.6441,-.2695,0;
Duplicates	CHEMBL111246_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111246_p0.sdf