CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100059_s0_p0_t0 (62)

Formula C₂₉H₂₆FN₅O₃S

MW 543.62

InChIKey JKDGRXBQBRHVDT-KJYLVYHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 7.7

PSA 145.55

MR 151.84

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.70125

PM7_Total_Energy_ev -6369.33174

PM7_Electronic_Energy_ev -61617.45741

PM7_Dipole_Debye 7.17656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 483.86

PM7_COSMO_Volue_cubic_ang 636.08

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 2.850155101628752

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

SMILES c1ccc(cc1)NNC(=N)c2cccc(c2)C(=C(C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)F)C

Canonical_SMILES F/C(=C(/c1cccc(c1)C(=N)NNc1ccccc1)C)/C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C29H26FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34H,1H3,(H2,31,35)(H,33,36)(H2,32,37,38)/f/h31,33,35H,32H2

InChI_3D 1S/C29H26FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34H,1H3,(H2,31,35)(H,33,36)(H2,32,37,38)/b27-19+

AuxInfo 1/1/N:29,1,3,4,2,5,6,10,11,12,13,7,16,8,9,14,15,17,25,18,20,21,22,23,19,24,27,26,28,38,30,31,32,33,34,35,36,37,39/E:(3,4)(10,11)(14,15)(16,17)(37,38)/F:m/E:m/CRV:39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;;d6;s6;s3;d4;d8;s9;s5;;s8d9;d7s18;s10d17;d11s17;s14d15;d12s13;d16s19;s20;s21;w25;s27;s25;w26;;s22s28;s23;s26s33;d28;;;s27;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s31;s31;s32;s33;s34;/rC:;11.0736,-.3484,0;-.8675,.4975,0;.8675,.4975,0;11.0809,-1.3484,0;2.6085,6.5181,0;10.2068,.1503,0;6.9578,.0129,0;7.8231,1.5167,0;3.4731,6.0156,0;1.738,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;6.0866,.5142,0;6.9519,2.018,0;10.2126,-1.8548,0;2.6055,4.513,0;7.8217,.5167,0;9.3385,-.3561,0;3.476,5.0156,0;1.7321,5.0104,0;6.0792,1.5193,0;0,2.0104,0;9.337,-1.3613,0;4.3428,4.5168,0;.866,4.5104,0;4.3442,3.5168,0;5.211,3.0181,0;5.2081,5.0181,0;0,5.0104,0;7.6094,-2.3689,0;5.2124,2.0181,0;0,3.0104,0;.866,3.5104,0;6.0763,3.5193,0;8.977,-2.7289,0;7.9694,-1.0013,0;3.4789,3.0156,0;8.4732,-1.8651,0;0,-.5,0;11.5055,-.0965,0;-1.3001,.2469,0;1.3001,.2469,0;11.5154,-1.5959,0;2.6092,7.0181,0;10.2053,.6503,0;6.9593,-.4871,0;8.2561,1.7667,0;3.9061,6.2656,0;1.3057,6.2668,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6546,.2623,0;6.9526,2.518,0;10.2163,-2.3548,0;2.607,4.013,0;4.9574,5.4507,0;5.4587,4.5854,0;5.6407,5.2687,0;-.433,4.7604,0;7.6116,-2.8689,0;7.1752,-2.1208,0;4.7798,1.7675,0;-.433,3.2604,0;1.299,3.2604,0;

Duplicates CHEMBL100059_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p0_t0.sdf

Formula	C₂₉H₂₆FN₅O₃S
MW	543.62
InChIKey	JKDGRXBQBRHVDT-KJYLVYHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	7.7
PSA	145.55
MR	151.84
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.70125
PM7_Total_Energy_ev	-6369.33174
PM7_Electronic_Energy_ev	-61617.45741
PM7_Dipole_Debye	7.17656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	483.86
PM7_COSMO_Volue_cubic_ang	636.08
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	2.850155101628752
OPENEYE_Name	(~{E})-3-[3-(~{N}-anilinocarbamimidoyl)phenyl]-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILES	c1ccc(cc1)NNC(=N)c2cccc(c2)C(=C(C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)F)C
Canonical_SMILES	F/C(=C(/c1cccc(c1)C(=N)NNc1ccccc1)C)/C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C29H26FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34H,1H3,(H2,31,35)(H,33,36)(H2,32,37,38)/f/h31,33,35H,32H2
InChI_3D	1S/C29H26FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34H,1H3,(H2,31,35)(H,33,36)(H2,32,37,38)/b27-19+
AuxInfo	1/1/N:29,1,3,4,2,5,6,10,11,12,13,7,16,8,9,14,15,17,25,18,20,21,22,23,19,24,27,26,28,38,30,31,32,33,34,35,36,37,39/E:(3,4)(10,11)(14,15)(16,17)(37,38)/F:m/E:m/CRV:39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;;d6;s6;s3;d4;d8;s9;s5;;s8d9;d7s18;s10d17;d11s17;s14d15;d12s13;d16s19;s20;s21;w25;s27;s25;w26;;s22s28;s23;s26s33;d28;;;s27;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s31;s31;s32;s33;s34;/rC:;11.0736,-.3484,0;-.8675,.4975,0;.8675,.4975,0;11.0809,-1.3484,0;2.6085,6.5181,0;10.2068,.1503,0;6.9578,.0129,0;7.8231,1.5167,0;3.4731,6.0156,0;1.738,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;6.0866,.5142,0;6.9519,2.018,0;10.2126,-1.8548,0;2.6055,4.513,0;7.8217,.5167,0;9.3385,-.3561,0;3.476,5.0156,0;1.7321,5.0104,0;6.0792,1.5193,0;0,2.0104,0;9.337,-1.3613,0;4.3428,4.5168,0;.866,4.5104,0;4.3442,3.5168,0;5.211,3.0181,0;5.2081,5.0181,0;0,5.0104,0;7.6094,-2.3689,0;5.2124,2.0181,0;0,3.0104,0;.866,3.5104,0;6.0763,3.5193,0;8.977,-2.7289,0;7.9694,-1.0013,0;3.4789,3.0156,0;8.4732,-1.8651,0;0,-.5,0;11.5055,-.0965,0;-1.3001,.2469,0;1.3001,.2469,0;11.5154,-1.5959,0;2.6092,7.0181,0;10.2053,.6503,0;6.9593,-.4871,0;8.2561,1.7667,0;3.9061,6.2656,0;1.3057,6.2668,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6546,.2623,0;6.9526,2.518,0;10.2163,-2.3548,0;2.607,4.013,0;4.9574,5.4507,0;5.4587,4.5854,0;5.6407,5.2687,0;-.433,4.7604,0;7.6116,-2.8689,0;7.1752,-2.1208,0;4.7798,1.7675,0;-.433,3.2604,0;1.299,3.2604,0;
Duplicates	CHEMBL100059_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p0_t0.sdf