CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192263 (2534634)

Formula C₂₂H₂₄FN₅O₃

MW 425.46

InChIKey ZMMIXDJPDKARFX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 2.6677

PSA 91.56

MR 123.055

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.20257

PM7_Total_Energy_ev -5308.11824

PM7_Electronic_Energy_ev -43183.94729

PM7_Dipole_Debye 9.80217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 430.27

PM7_COSMO_Volue_cubic_ang 488.06

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.8070414847161573

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

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

Canonical_SMILES CCc1cnc(nc1)N1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O

InChI 1/C22H24FN5O3/c1-3-14-11-24-22(25-12-14)28-7-5-27(6-8-28)19-10-18-15(9-17(19)23)20(29)16(21(30)31)13-26(18)4-2/h9-13H,3-8H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C22H24FN5O3/c1-3-14-11-24-22(25-12-14)28-7-5-27(6-8-28)19-10-18-15(9-17(19)23)20(29)16(21(30)31)13-26(18)4-2/h9-13H,3-8H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:19,20,21,22,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,31,23,24,25,26,27,28,29,30/E:(5,6)(7,8)(11,12)(24,25)(30,31)/F:19,20,21,22,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,31,23,24,25,26,27,28,30,29/E:(5,6)(7,8)(11,12)(24,25)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3s4;d2s5;s2;s1d8;;;s5;d11s12;s13;;;s15;s16;;;s6s19;s20;s3d10;d4s10;s7s11s22;s8s15s16;s10s17s18;d12;d14;s14;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;-5.2225,3.9934,0;1.7414,1.0089,0;0,1.0089,0;;-3.4789,3.0037,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.9618,4.9808,0;2.6183,3.5125,0;-6.0921,4.4871,0;2.6154,2.5125,0;-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;-.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;-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;-7.2086,4.546,0;-6.7149,5.4156,0;-7.3966,5.2277,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-6.339,4.0523,0;-5.8453,4.9219,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2695,0;

Duplicates CHEMBL5192263

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192263.sdf

Formula	C₂₂H₂₄FN₅O₃
MW	425.46
InChIKey	ZMMIXDJPDKARFX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	2.6677
PSA	91.56
MR	123.055
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.20257
PM7_Total_Energy_ev	-5308.11824
PM7_Electronic_Energy_ev	-43183.94729
PM7_Dipole_Debye	9.80217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	430.27
PM7_COSMO_Volue_cubic_ang	488.06
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.8070414847161573
OPENEYE_Name	1-ethyl-7-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)c4ncc(cn4)CC)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCc1cnc(nc1)N1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O
InChI	1/C22H24FN5O3/c1-3-14-11-24-22(25-12-14)28-7-5-27(6-8-28)19-10-18-15(9-17(19)23)20(29)16(21(30)31)13-26(18)4-2/h9-13H,3-8H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C22H24FN5O3/c1-3-14-11-24-22(25-12-14)28-7-5-27(6-8-28)19-10-18-15(9-17(19)23)20(29)16(21(30)31)13-26(18)4-2/h9-13H,3-8H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:19,20,21,22,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,31,23,24,25,26,27,28,29,30/E:(5,6)(7,8)(11,12)(24,25)(30,31)/F:19,20,21,22,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,31,23,24,25,26,27,28,30,29/E:(5,6)(7,8)(11,12)(24,25)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3s4;d2s5;s2;s1d8;;;s5;d11s12;s13;;;s15;s16;;;s6s19;s20;s3d10;d4s10;s7s11s22;s8s15s16;s10s17s18;d12;d14;s14;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;-5.2225,3.9934,0;1.7414,1.0089,0;0,1.0089,0;;-3.4789,3.0037,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.9618,4.9808,0;2.6183,3.5125,0;-6.0921,4.4871,0;2.6154,2.5125,0;-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;-.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;-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;-7.2086,4.546,0;-6.7149,5.4156,0;-7.3966,5.2277,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-6.339,4.0523,0;-5.8453,4.9219,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2695,0;
Duplicates	CHEMBL5192263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192263.sdf