CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199360_p7 (2542320)

Formula C₂₈H₂₇F₂N₄O₅S

MW 569.6

InChIKey XPLLEGZGTOMAKP-NIWRPXPFNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.23

logP 7.5121

PSA 130.5

MR 149.805

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.95188

PM7_Total_Energy_ev -7125.80066

PM7_Electronic_Energy_ev -69805.46189

PM7_Dipole_Debye 15.00553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.139

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 491.89

PM7_COSMO_Volue_cubic_ang 641.58

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 11.139

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -7.4525

PM7_Electronigativity_ev 7.4525

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 7.5328572155160725

OPENEYE_Name ~{N}-[4-(2,4-difluorophenoxy)-3-[2-(2-isopropyl-1~{H}-imidazol-3-ium-5-yl)-5-methyl-4-oxo-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

SMILES c1cc(c(cc1NS(=O)(=O)CC)c2c3c(cc(o3)c4c[nH+]c([nH]4)C(C)C)c(=O)n(c2)C)Oc5ccc(cc5F)F

Canonical_SMILES CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)c2c1oc(c2)c1c[nH]c([nH]1)C(C)C)Oc1ccc(cc1F)F

InChI 1/C28H26F2N4O5S/c1-5-40(36,37)33-17-7-9-23(38-24-8-6-16(29)10-21(24)30)18(11-17)20-14-34(4)28(35)19-12-25(39-26(19)20)22-13-31-27(32-22)15(2)3/h6-15,33H,5H2,1-4H3,(H,31,32)/p+1/fC28H27F2N4O5S/h31-32H/q+1

InChI_3D 1S/C28H27F2N4O5S/c1-5-40(36,37)33-17-7-9-23(38-24-8-6-16(29)10-21(24)30)18(11-17)20-14-34(4)28(35)19-12-25(39-26(19)20)22-13-31-27(32-22)15(2)3/h6-15,31-33H,5H2,1-4H3

AuxInfo 1/1/N:23,24,25,26,27,4,1,3,2,7,5,6,8,20,28,14,11,9,10,21,15,16,12,13,17,18,19,22,38,39,29,30,32,31,33,34,35,37,36,40/E:(2,3)(36,37)/F:m/E:m/CRV:40.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s6;s1d5;s2d9;s3;s4d7;s7d13;d8;d6s16;d10;;;s9s18d20;s10;;;;;s23;s19s24s25;s8d19;s16s19;s20s22s26;s11;d22;;;s17s18;s12s13;s14;s15;s27s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s32;s29;/rC:.8769,4.5189,0;.0049,4.0189,0;-2.3807,3.651,0;-3.2452,4.1536,0;1.74,3.0138,0;2.6938,-.3125,0;-4.1216,2.6561,0;4.8712,-.3084,0;.868,2.5138,0;1.736,-.0012,0;1.7401,4.0139,0;-.004,3.0138,0;-2.3866,2.6458,0;-4.1157,3.6613,0;-3.2571,2.1433,0;4.2858,.5024,0;3.2858,.5023,0;1.736,1.0058,0;5.8263,1.0023,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.267,7.8844,0;6.6573,2.8386,0;7.8302,1.2186,0;-.8653,-.5013,0;3.2641,6.8844,0;7.2438,2.0286,0;5.8237,.0007,0;4.8712,1.3134,0;;3.2582,4.8844,0;.8675,-1.4978,0;4.2611,5.8814,0;2.2611,5.8873,0;2.6938,1.3169,0;-1.5221,2.1433,0;-4.978,4.1676,0;-3.263,1.1433,0;3.2611,5.8844,0;.8791,5.0189,0;-.4266,4.2715,0;-1.9466,3.8991,0;-3.2423,4.6536,0;2.1726,2.7632,0;2.8483,-.788,0;-4.5568,2.4099,0;4.7159,-.7837,0;-.4337,1.2545,0;2.767,7.8858,0;3.767,7.8829,0;3.2685,8.3844,0;6.2523,2.5454,0;7.0623,3.1318,0;6.3641,3.2436,0;8.2352,1.5119,0;7.4252,.9254,0;8.1234,.8136,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.7641,6.8829,0;2.7641,6.8859,0;7.6488,2.3218,0;4.7161,1.7887,0;3.6905,4.6331,0;6.2278,-.2938,0;

Duplicates CHEMBL5199360_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199360_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199360_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199360_p7.sdf

Formula	C₂₈H₂₇F₂N₄O₅S
MW	569.6
InChIKey	XPLLEGZGTOMAKP-NIWRPXPFNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.23
logP	7.5121
PSA	130.5
MR	149.805
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.95188
PM7_Total_Energy_ev	-7125.80066
PM7_Electronic_Energy_ev	-69805.46189
PM7_Dipole_Debye	15.00553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.139
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	491.89
PM7_COSMO_Volue_cubic_ang	641.58
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	11.139
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-7.4525
PM7_Electronigativity_ev	7.4525
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	7.5328572155160725
OPENEYE_Name	~{N}-[4-(2,4-difluorophenoxy)-3-[2-(2-isopropyl-1~{H}-imidazol-3-ium-5-yl)-5-methyl-4-oxo-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
SMILES	c1cc(c(cc1NS(=O)(=O)CC)c2c3c(cc(o3)c4c[nH+]c([nH]4)C(C)C)c(=O)n(c2)C)Oc5ccc(cc5F)F
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)c2c1oc(c2)c1c[nH]c([nH]1)C(C)C)Oc1ccc(cc1F)F
InChI	1/C28H26F2N4O5S/c1-5-40(36,37)33-17-7-9-23(38-24-8-6-16(29)10-21(24)30)18(11-17)20-14-34(4)28(35)19-12-25(39-26(19)20)22-13-31-27(32-22)15(2)3/h6-15,33H,5H2,1-4H3,(H,31,32)/p+1/fC28H27F2N4O5S/h31-32H/q+1
InChI_3D	1S/C28H27F2N4O5S/c1-5-40(36,37)33-17-7-9-23(38-24-8-6-16(29)10-21(24)30)18(11-17)20-14-34(4)28(35)19-12-25(39-26(19)20)22-13-31-27(32-22)15(2)3/h6-15,31-33H,5H2,1-4H3
AuxInfo	1/1/N:23,24,25,26,27,4,1,3,2,7,5,6,8,20,28,14,11,9,10,21,15,16,12,13,17,18,19,22,38,39,29,30,32,31,33,34,35,37,36,40/E:(2,3)(36,37)/F:m/E:m/CRV:40.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s6;s1d5;s2d9;s3;s4d7;s7d13;d8;d6s16;d10;;;s9s18d20;s10;;;;;s23;s19s24s25;s8d19;s16s19;s20s22s26;s11;d22;;;s17s18;s12s13;s14;s15;s27s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s32;s29;/rC:.8769,4.5189,0;.0049,4.0189,0;-2.3807,3.651,0;-3.2452,4.1536,0;1.74,3.0138,0;2.6938,-.3125,0;-4.1216,2.6561,0;4.8712,-.3084,0;.868,2.5138,0;1.736,-.0012,0;1.7401,4.0139,0;-.004,3.0138,0;-2.3866,2.6458,0;-4.1157,3.6613,0;-3.2571,2.1433,0;4.2858,.5024,0;3.2858,.5023,0;1.736,1.0058,0;5.8263,1.0023,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.267,7.8844,0;6.6573,2.8386,0;7.8302,1.2186,0;-.8653,-.5013,0;3.2641,6.8844,0;7.2438,2.0286,0;5.8237,.0007,0;4.8712,1.3134,0;;3.2582,4.8844,0;.8675,-1.4978,0;4.2611,5.8814,0;2.2611,5.8873,0;2.6938,1.3169,0;-1.5221,2.1433,0;-4.978,4.1676,0;-3.263,1.1433,0;3.2611,5.8844,0;.8791,5.0189,0;-.4266,4.2715,0;-1.9466,3.8991,0;-3.2423,4.6536,0;2.1726,2.7632,0;2.8483,-.788,0;-4.5568,2.4099,0;4.7159,-.7837,0;-.4337,1.2545,0;2.767,7.8858,0;3.767,7.8829,0;3.2685,8.3844,0;6.2523,2.5454,0;7.0623,3.1318,0;6.3641,3.2436,0;8.2352,1.5119,0;7.4252,.9254,0;8.1234,.8136,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.7641,6.8829,0;2.7641,6.8859,0;7.6488,2.3218,0;4.7161,1.7887,0;3.6905,4.6331,0;6.2278,-.2938,0;
Duplicates	CHEMBL5199360_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199360_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199360_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199360_p7.sdf