CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101347_s0_p0_t0 (1428)

Formula C₂₄H₂₄FN₅O₃S

MW 481.55

InChIKey LOSWDDDJTBGCCZ-FHHLGZJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 3.65

logP 6.1252

PSA 145.55

MR 130.622

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.90111

PM7_Total_Energy_ev -5728.9386

PM7_Electronic_Energy_ev -49043.30814

PM7_Dipole_Debye 5.85618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 471.38

PM7_COSMO_Volue_cubic_ang 551.37

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 2.9518172475721696

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

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

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

InChI 1/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/f/h26,29-30H,27H2

InChI_3D 1S/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/b22-15+

AuxInfo 1/1/N:23,24,1,2,3,7,8,4,11,5,6,9,10,12,19,13,15,16,17,14,18,21,20,22,33,25,26,29,27,28,30,31,32,34/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;s19;;w20;;s17s22;s20;s24s28;d22;;;s21;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s26;s26;s27;s28;s29;/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;5.8933,11.3823,0;8.4848,9.8708,0;0,4.0104,0;4.9971,3.8707,0;6.7528,9.8785,0;6.7572,10.8785,0;4.1355,5.3733,0;-1,3.0104,0;1,3.0104,0;6.7321,4.8656,0;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;5.6414,10.9504,0;6.1452,11.8142,0;5.4614,11.6342,0;8.487,10.3708,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;6.3187,9.6304,0;7.1913,11.1266,0;

Duplicates CHEMBL101347_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p0_t0.sdf

Formula	C₂₄H₂₄FN₅O₃S
MW	481.55
InChIKey	LOSWDDDJTBGCCZ-FHHLGZJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	3.65
logP	6.1252
PSA	145.55
MR	130.622
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.90111
PM7_Total_Energy_ev	-5728.9386
PM7_Electronic_Energy_ev	-49043.30814
PM7_Dipole_Debye	5.85618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	471.38
PM7_COSMO_Volue_cubic_ang	551.37
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	2.9518172475721696
OPENEYE_Name	(~{E})-2-fluoro-3-[3-[~{N}-(methylamino)carbamimidoyl]phenyl]-~{N}-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)NNC)C)F)S(=O)(=O)N
Canonical_SMILES	CNNC(=N)c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)/F)/C
InChI	1/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/f/h26,29-30H,27H2
InChI_3D	1S/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/b22-15+
AuxInfo	1/1/N:23,24,1,2,3,7,8,4,11,5,6,9,10,12,19,13,15,16,17,14,18,21,20,22,33,25,26,29,27,28,30,31,32,34/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;s19;;w20;;s17s22;s20;s24s28;d22;;;s21;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s26;s26;s27;s28;s29;/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;5.8933,11.3823,0;8.4848,9.8708,0;0,4.0104,0;4.9971,3.8707,0;6.7528,9.8785,0;6.7572,10.8785,0;4.1355,5.3733,0;-1,3.0104,0;1,3.0104,0;6.7321,4.8656,0;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;5.6414,10.9504,0;6.1452,11.8142,0;5.4614,11.6342,0;8.487,10.3708,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;6.3187,9.6304,0;7.1913,11.1266,0;
Duplicates	CHEMBL101347_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p0_t0.sdf