CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189354 (2531419)

Formula C₂₄H₂₆FN₃O₆S

MW 503.55

InChIKey BHCATCVPWIMJBE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 0.11

logP 3.852

PSA 117.53

MR 136.561

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.32526

PM7_Total_Energy_ev -6270.8388

PM7_Electronic_Energy_ev -53699.78783

PM7_Dipole_Debye 5.32245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 478.08

PM7_COSMO_Volue_cubic_ang 558.73

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.9448619821542383

OPENEYE_Name 7-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(ccc1OCC)S(=O)(=O)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4CC)C(=O)O

Canonical_SMILES CCOc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O

InChI 1/C24H26FN3O6S/c1-3-26-15-19(24(30)31)23(29)18-13-20(25)22(14-21(18)26)27-9-11-28(12-10-27)35(32,33)17-7-5-16(6-8-17)34-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H26FN3O6S/c1-3-26-15-19(24(30)31)23(29)18-13-20(25)22(14-21(18)26)27-9-11-28(12-10-27)35(32,33)17-7-5-16(6-8-17)34-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,17,18,19,20,5,6,13,10,12,7,15,11,8,9,14,16,34,25,26,27,28,29,32,30,31,33,35/E:(5,6)(7,8)(9,10)(11,12)(30,31)(32,33)/F:21,22,23,24,1,2,3,4,17,18,19,20,5,6,13,10,12,7,15,11,8,9,14,16,34,25,26,27,28,32,29,30,31,33,35/E:(5,6)(7,8)(9,10)(11,12)(32,33)/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s6;s1d2;s5d9;s3d4;;s7;d13s14;s15;;;s17;s18;;;s21;s22;s8s13s23;s9s17s18;s19s20;d14;d16;;;s16;s10s24;s11;s12s27d30d31;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s32;/rC:-5.2273,5.0063,0;-6.0903,3.5012,0;-4.3553,4.5062,0;-5.2183,3.0011,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.0904,4.5012,0;;-4.3464,3.5011,0;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;2.6183,3.5125,0;-8.687,3.9935,0;2.6154,2.5125,0;-7.8224,4.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-2.9814,3.8712,0;-3.9763,2.1362,0;5.2125,-.017,0;-6.9579,4.9986,0;-.8653,-.5013,0;-3.4789,3.0037,0;-5.2295,5.5063,0;-6.523,3.2505,0;-3.9237,4.7588,0;-5.2183,2.5011,0;.8712,-.9993,0;.8707,2.0185,0;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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-8.4357,3.5612,0;-8.9383,4.4258,0;-9.1192,3.7422,0;3.1154,2.511,0;2.1154,2.514,0;-8.0737,4.9283,0;-7.5711,4.0638,0;5.6441,-.2695,0;

Duplicates CHEMBL5189354

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189354.sdf

Formula	C₂₄H₂₆FN₃O₆S
MW	503.55
InChIKey	BHCATCVPWIMJBE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	0.11
logP	3.852
PSA	117.53
MR	136.561
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.32526
PM7_Total_Energy_ev	-6270.8388
PM7_Electronic_Energy_ev	-53699.78783
PM7_Dipole_Debye	5.32245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	478.08
PM7_COSMO_Volue_cubic_ang	558.73
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.9448619821542383
OPENEYE_Name	7-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(ccc1OCC)S(=O)(=O)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4CC)C(=O)O
Canonical_SMILES	CCOc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O
InChI	1/C24H26FN3O6S/c1-3-26-15-19(24(30)31)23(29)18-13-20(25)22(14-21(18)26)27-9-11-28(12-10-27)35(32,33)17-7-5-16(6-8-17)34-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H26FN3O6S/c1-3-26-15-19(24(30)31)23(29)18-13-20(25)22(14-21(18)26)27-9-11-28(12-10-27)35(32,33)17-7-5-16(6-8-17)34-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,17,18,19,20,5,6,13,10,12,7,15,11,8,9,14,16,34,25,26,27,28,29,32,30,31,33,35/E:(5,6)(7,8)(9,10)(11,12)(30,31)(32,33)/F:21,22,23,24,1,2,3,4,17,18,19,20,5,6,13,10,12,7,15,11,8,9,14,16,34,25,26,27,28,32,29,30,31,33,35/E:(5,6)(7,8)(9,10)(11,12)(32,33)/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s6;s1d2;s5d9;s3d4;;s7;d13s14;s15;;;s17;s18;;;s21;s22;s8s13s23;s9s17s18;s19s20;d14;d16;;;s16;s10s24;s11;s12s27d30d31;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s32;/rC:-5.2273,5.0063,0;-6.0903,3.5012,0;-4.3553,4.5062,0;-5.2183,3.0011,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.0904,4.5012,0;;-4.3464,3.5011,0;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;2.6183,3.5125,0;-8.687,3.9935,0;2.6154,2.5125,0;-7.8224,4.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-2.9814,3.8712,0;-3.9763,2.1362,0;5.2125,-.017,0;-6.9579,4.9986,0;-.8653,-.5013,0;-3.4789,3.0037,0;-5.2295,5.5063,0;-6.523,3.2505,0;-3.9237,4.7588,0;-5.2183,2.5011,0;.8712,-.9993,0;.8707,2.0185,0;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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-8.4357,3.5612,0;-8.9383,4.4258,0;-9.1192,3.7422,0;3.1154,2.511,0;2.1154,2.514,0;-8.0737,4.9283,0;-7.5711,4.0638,0;5.6441,-.2695,0;
Duplicates	CHEMBL5189354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189354.sdf