CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103548_s0_p0_t0 (3650)

Formula C₂₅H₂₃F₄N₅O₃S

MW 549.55

InChIKey TWZBZVKMZNUFBF-SVVKBYKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 7.0577

PSA 145.55

MR 135.62

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.73283

PM7_Total_Energy_ev -7235.54123

PM7_Electronic_Energy_ev -60307.41151

PM7_Dipole_Debye 10.15706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 512.23

PM7_COSMO_Volue_cubic_ang 602.5

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.2091878497982558

OPENEYE_Name (~{E})-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]-3-[3-[~{N}-(2,2,2-trifluoroethylamino)carbamimidoyl]phenyl]but-2-enamide

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)NNCC(F)(F)F)C)F)S(=O)(=O)N

Canonical_SMILES O=C(/C(=C(c1cccc(c1)C(=N)NNCC(F)(F)F)/C)/F)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C25H23F4N5O3S/c1-15(17-5-4-6-18(13-17)23(30)34-32-14-25(27,28)29)22(26)24(35)33-19-11-9-16(10-12-19)20-7-2-3-8-21(20)38(31,36)37/h2-13,32H,14H2,1H3,(H2,30,34)(H,33,35)(H2,31,36,37)/f/h30,33-34H,31H2

InChI_3D 1S/C25H23F4N5O3S/c1-15(17-5-4-6-18(13-17)23(30)34-32-14-25(27,28)29)22(26)24(35)33-19-11-9-16(10-12-19)20-7-2-3-8-21(20)38(31,36)37/h2-13,32H,14H2,1H3,(H2,30,34)(H,33,35)(H2,31,36,37)/b22-15+

AuxInfo 1/1/N:23,1,2,3,7,8,4,11,5,6,9,10,12,24,19,13,15,16,17,14,18,21,20,22,25,34,35,36,37,26,27,30,28,29,31,32,33,38/E:(9,10)(11,12)(27,28,29)(36,37)/F:m/E:m/CRV:38.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;s19;;s24;w20;;s17s22;s20;s24s29;d22;;;s21;s25;s25;s25;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;/rC:;-.8675,.4975,0;8.473,6.858,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;7.6033,6.3643,0;8.4774,7.8632,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7424,7.8708,0;2.3856,2.3732,0;.8675,1.5027,0;6.738,6.8656,0;7.6122,8.3747,0;4.1296,3.3733,0;0,2.0104,0;5.8705,6.3682,0;7.6166,9.3747,0;5.8676,5.3682,0;5.0001,4.8707,0;5.006,6.8707,0;9.3574,11.367,0;10.2256,11.8632,0;6.7528,9.8785,0;0,4.0104,0;4.9971,3.8707,0;8.4848,9.8708,0;8.4892,10.8708,0;4.1355,5.3733,0;-1,3.0104,0;1,3.0104,0;6.7321,4.8656,0;10.7218,10.995,0;9.7294,12.7314,0;11.0938,12.3594,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9046,6.6054,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;7.6011,5.8643,0;8.9123,8.11,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;6.3098,8.1214,0;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;9.1093,11.8011,0;9.6055,10.9329,0;6.755,10.3785,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;8.9167,9.6189,0;8.0573,11.1227,0;

Duplicates CHEMBL103548_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103548_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103548_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103548_s0_p0_t0.sdf

Formula	C₂₅H₂₃F₄N₅O₃S
MW	549.55
InChIKey	TWZBZVKMZNUFBF-SVVKBYKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	7.0577
PSA	145.55
MR	135.62
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.73283
PM7_Total_Energy_ev	-7235.54123
PM7_Electronic_Energy_ev	-60307.41151
PM7_Dipole_Debye	10.15706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	512.23
PM7_COSMO_Volue_cubic_ang	602.5
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.2091878497982558
OPENEYE_Name	(~{E})-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]-3-[3-[~{N}-(2,2,2-trifluoroethylamino)carbamimidoyl]phenyl]but-2-enamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)NNCC(F)(F)F)C)F)S(=O)(=O)N
Canonical_SMILES	O=C(/C(=C(c1cccc(c1)C(=N)NNCC(F)(F)F)/C)/F)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C25H23F4N5O3S/c1-15(17-5-4-6-18(13-17)23(30)34-32-14-25(27,28)29)22(26)24(35)33-19-11-9-16(10-12-19)20-7-2-3-8-21(20)38(31,36)37/h2-13,32H,14H2,1H3,(H2,30,34)(H,33,35)(H2,31,36,37)/f/h30,33-34H,31H2
InChI_3D	1S/C25H23F4N5O3S/c1-15(17-5-4-6-18(13-17)23(30)34-32-14-25(27,28)29)22(26)24(35)33-19-11-9-16(10-12-19)20-7-2-3-8-21(20)38(31,36)37/h2-13,32H,14H2,1H3,(H2,30,34)(H,33,35)(H2,31,36,37)/b22-15+
AuxInfo	1/1/N:23,1,2,3,7,8,4,11,5,6,9,10,12,24,19,13,15,16,17,14,18,21,20,22,25,34,35,36,37,26,27,30,28,29,31,32,33,38/E:(9,10)(11,12)(27,28,29)(36,37)/F:m/E:m/CRV:38.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;s19;;s24;w20;;s17s22;s20;s24s29;d22;;;s21;s25;s25;s25;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;/rC:;-.8675,.4975,0;8.473,6.858,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;7.6033,6.3643,0;8.4774,7.8632,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7424,7.8708,0;2.3856,2.3732,0;.8675,1.5027,0;6.738,6.8656,0;7.6122,8.3747,0;4.1296,3.3733,0;0,2.0104,0;5.8705,6.3682,0;7.6166,9.3747,0;5.8676,5.3682,0;5.0001,4.8707,0;5.006,6.8707,0;9.3574,11.367,0;10.2256,11.8632,0;6.7528,9.8785,0;0,4.0104,0;4.9971,3.8707,0;8.4848,9.8708,0;8.4892,10.8708,0;4.1355,5.3733,0;-1,3.0104,0;1,3.0104,0;6.7321,4.8656,0;10.7218,10.995,0;9.7294,12.7314,0;11.0938,12.3594,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9046,6.6054,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;7.6011,5.8643,0;8.9123,8.11,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;6.3098,8.1214,0;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;9.1093,11.8011,0;9.6055,10.9329,0;6.755,10.3785,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;8.9167,9.6189,0;8.0573,11.1227,0;
Duplicates	CHEMBL103548_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103548_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103548_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103548_s0_p0_t0.sdf