CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187672 (2529594)

Formula C₂₂H₂₂FN₅O₄

MW 439.45

InChIKey SJJDMXRZUFSZQX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 2.4289

PSA 100.79

MR 122.467

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.2047

PM7_Total_Energy_ev -5574.40544

PM7_Electronic_Energy_ev -45116.94243

PM7_Dipole_Debye 10.23687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 431.08

PM7_COSMO_Volue_cubic_ang 492.78

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.7837713807315816

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)c4ncc(cn4)OC)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES COc1cnc(nc1)N1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C22H22FN5O4/c1-32-14-10-24-22(25-11-14)27-6-4-26(5-7-27)19-9-18-15(8-17(19)23)20(29)16(21(30)31)12-28(18)13-2-3-13/h8-13H,2-7H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C22H22FN5O4/c1-32-14-10-24-22(25-11-14)27-6-4-26(5-7-27)19-9-18-15(8-17(19)23)20(29)16(21(30)31)12-28(18)13-2-3-13/h8-13H,2-7H2,1H3,(H,30,31)

AuxInfo 1/1/N:22,15,16,17,18,19,20,1,2,3,4,11,21,8,5,13,9,6,7,12,14,10,32,23,24,26,27,25,28,29,30,31/E:(2,3)(4,5)(6,7)(10,11)(24,25)(30,31)/F:22,15,16,17,18,19,20,1,2,3,4,11,21,8,5,13,9,6,7,12,14,10,32,23,24,26,27,25,28,30,29,31/E:(2,3)(4,5)(6,7)(10,11)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s2;d3s4;s1d7;;;s5;d11s12;s13;;s15;;;s17;s18;s15s16;;s3d10;d4s10;s6s11s21;s7s17s18;s10s19s20;d12;d14;s14;s8s22;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s30;/rC:.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-5.2225,3.9934,0;;-3.4789,3.0037,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-6.0994,5.487,0;-3.4789,4.0087,0;-4.3463,2.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-6.0921,4.4871,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;-5.6454,2.7409,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-5.5994,5.4907,0;-6.5994,5.4834,0;-6.103,5.987,0;5.6441,-.2695,0;

Duplicates CHEMBL5187672

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187672.sdf

Formula	C₂₂H₂₂FN₅O₄
MW	439.45
InChIKey	SJJDMXRZUFSZQX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	2.4289
PSA	100.79
MR	122.467
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.2047
PM7_Total_Energy_ev	-5574.40544
PM7_Electronic_Energy_ev	-45116.94243
PM7_Dipole_Debye	10.23687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	431.08
PM7_COSMO_Volue_cubic_ang	492.78
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.7837713807315816
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)c4ncc(cn4)OC)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	COc1cnc(nc1)N1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C22H22FN5O4/c1-32-14-10-24-22(25-11-14)27-6-4-26(5-7-27)19-9-18-15(8-17(19)23)20(29)16(21(30)31)12-28(18)13-2-3-13/h8-13H,2-7H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C22H22FN5O4/c1-32-14-10-24-22(25-11-14)27-6-4-26(5-7-27)19-9-18-15(8-17(19)23)20(29)16(21(30)31)12-28(18)13-2-3-13/h8-13H,2-7H2,1H3,(H,30,31)
AuxInfo	1/1/N:22,15,16,17,18,19,20,1,2,3,4,11,21,8,5,13,9,6,7,12,14,10,32,23,24,26,27,25,28,29,30,31/E:(2,3)(4,5)(6,7)(10,11)(24,25)(30,31)/F:22,15,16,17,18,19,20,1,2,3,4,11,21,8,5,13,9,6,7,12,14,10,32,23,24,26,27,25,28,30,29,31/E:(2,3)(4,5)(6,7)(10,11)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s2;d3s4;s1d7;;;s5;d11s12;s13;;s15;;;s17;s18;s15s16;;s3d10;d4s10;s6s11s21;s7s17s18;s10s19s20;d12;d14;s14;s8s22;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s30;/rC:.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-5.2225,3.9934,0;;-3.4789,3.0037,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-6.0994,5.487,0;-3.4789,4.0087,0;-4.3463,2.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-6.0921,4.4871,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;-5.6454,2.7409,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-5.5994,5.4907,0;-6.5994,5.4834,0;-6.103,5.987,0;5.6441,-.2695,0;
Duplicates	CHEMBL5187672
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187672.sdf