CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192810_p0 (2535248)

Formula C₂₄H₂₃F₂N₅O₃S

MW 499.54

InChIKey MLISPRPQXHBHDP-DEWOEURANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.875

PSA 118.94

MR 139.417

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.18679

PM7_Total_Energy_ev -6181.97558

PM7_Electronic_Energy_ev -49906.16446

PM7_Dipole_Debye 7.33474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 479.49

PM7_COSMO_Volue_cubic_ang 550.43

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.1840801269467347

OPENEYE_Name 1-ethyl-6-fluoro-7-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(cc2c1nc(s2)NCN3CCN(CC3)c4cc5c(cc4F)c(=O)c(cn5CC)C(=O)O)F

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)CNc1sc3c(n1)ccc(c3)F)c(c2)F

InChI 1/C24H23F2N5O3S/c1-2-30-12-16(23(33)34)22(32)15-10-17(26)20(11-19(15)30)31-7-5-29(6-8-31)13-27-24-28-18-4-3-14(25)9-21(18)35-24/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)(H,33,34)/f/h27,33H

InChI_3D 1S/C24H23F2N5O3S/c1-2-30-12-16(23(33)34)22(32)15-10-17(26)20(11-19(15)30)31-7-5-29(6-8-31)13-27-24-28-18-4-3-14(25)9-21(18)35-24/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)(H,33,34)

AuxInfo 1/1/N:22,23,2,1,20,21,18,19,5,3,4,14,24,10,6,16,11,7,8,9,12,15,17,13,33,34,29,25,28,26,27,30,31,32,35/E:(5,6)(7,8)(33,34)/F:22,23,2,1,20,21,18,19,5,3,4,14,24,10,6,16,11,7,8,9,12,15,17,13,33,34,29,25,28,26,27,30,32,31,35/E:(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4s6;s4;s2d5;s3d9;s5d7;;;s6;d14s15;s16;;;s18;s19;;s22;;s7d13;s8s14s23;s9s18s19;s20s21s24;s13s24;d15;d17;s17;s10;s11;s12s13;s1;s2;s3;s4;s5;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s32;/rC:-5.3564,6.916,0;-4.8612,7.7855,0;.8707,-.4993,0;.8707,1.5185,0;-3.3448,6.9219,0;1.7371,0,0;-4.8573,6.0495,0;1.7414,1.0089,0;0,1.0089,0;-3.8554,7.7884,0;;-3.8503,6.0524,0;-4.3493,4.5011,0;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;2.6154,2.5125,0;-3.4789,3.0037,0;-5.1658,5.0908,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-4.3464,3.5011,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-3.3604,8.6573,0;-.8653,-.5013,0;-3.5364,5.0955,0;-5.8564,6.9148,0;-5.113,8.2174,0;.8712,-.9993,0;.8707,2.0185,0;-2.8448,6.9233,0;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;3.1154,2.511,0;2.1154,2.514,0;-3.7276,2.57,0;-3.2301,3.4375,0;-4.7786,3.2499,0;5.6441,-.2695,0;

Duplicates CHEMBL5192810_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192810_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192810_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192810_p0.sdf

Formula	C₂₄H₂₃F₂N₅O₃S
MW	499.54
InChIKey	MLISPRPQXHBHDP-DEWOEURANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.875
PSA	118.94
MR	139.417
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.18679
PM7_Total_Energy_ev	-6181.97558
PM7_Electronic_Energy_ev	-49906.16446
PM7_Dipole_Debye	7.33474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	479.49
PM7_COSMO_Volue_cubic_ang	550.43
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.1840801269467347
OPENEYE_Name	1-ethyl-6-fluoro-7-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(cc2c1nc(s2)NCN3CCN(CC3)c4cc5c(cc4F)c(=O)c(cn5CC)C(=O)O)F
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)CNc1sc3c(n1)ccc(c3)F)c(c2)F
InChI	1/C24H23F2N5O3S/c1-2-30-12-16(23(33)34)22(32)15-10-17(26)20(11-19(15)30)31-7-5-29(6-8-31)13-27-24-28-18-4-3-14(25)9-21(18)35-24/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)(H,33,34)/f/h27,33H
InChI_3D	1S/C24H23F2N5O3S/c1-2-30-12-16(23(33)34)22(32)15-10-17(26)20(11-19(15)30)31-7-5-29(6-8-31)13-27-24-28-18-4-3-14(25)9-21(18)35-24/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)(H,33,34)
AuxInfo	1/1/N:22,23,2,1,20,21,18,19,5,3,4,14,24,10,6,16,11,7,8,9,12,15,17,13,33,34,29,25,28,26,27,30,31,32,35/E:(5,6)(7,8)(33,34)/F:22,23,2,1,20,21,18,19,5,3,4,14,24,10,6,16,11,7,8,9,12,15,17,13,33,34,29,25,28,26,27,30,32,31,35/E:(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4s6;s4;s2d5;s3d9;s5d7;;;s6;d14s15;s16;;;s18;s19;;s22;;s7d13;s8s14s23;s9s18s19;s20s21s24;s13s24;d15;d17;s17;s10;s11;s12s13;s1;s2;s3;s4;s5;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s32;/rC:-5.3564,6.916,0;-4.8612,7.7855,0;.8707,-.4993,0;.8707,1.5185,0;-3.3448,6.9219,0;1.7371,0,0;-4.8573,6.0495,0;1.7414,1.0089,0;0,1.0089,0;-3.8554,7.7884,0;;-3.8503,6.0524,0;-4.3493,4.5011,0;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;2.6154,2.5125,0;-3.4789,3.0037,0;-5.1658,5.0908,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-4.3464,3.5011,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-3.3604,8.6573,0;-.8653,-.5013,0;-3.5364,5.0955,0;-5.8564,6.9148,0;-5.113,8.2174,0;.8712,-.9993,0;.8707,2.0185,0;-2.8448,6.9233,0;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;3.1154,2.511,0;2.1154,2.514,0;-3.7276,2.57,0;-3.2301,3.4375,0;-4.7786,3.2499,0;5.6441,-.2695,0;
Duplicates	CHEMBL5192810_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192810_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192810_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192810_p0.sdf