CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191875 (2534218)

Formula C₂₄H₂₄FN₅O₅S

MW 513.54

InChIKey FWUNAYRNISPLQE-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.9

logP 3.784

PSA 139.92

MR 128.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.8316

PM7_Total_Energy_ev -6320.8917

PM7_Electronic_Energy_ev -54840.53576

PM7_Dipole_Debye 7.42037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 487.55

PM7_COSMO_Volue_cubic_ang 566.07

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 3.1954186935580977

OPENEYE_Name ~{N}-[4-[[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]sulfamoyl]phenyl]acetamide

SMILES c1cc(cc(c1)F)c2ccnc(n2)NC3COC4C3OCC4NS(=O)(=O)c5ccc(cc5)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1cccc(c1)F

InChI 1/C24H24FN5O5S/c1-14(31)27-17-5-7-18(8-6-17)36(32,33)30-21-13-35-22-20(12-34-23(21)22)29-24-26-10-9-19(28-24)15-3-2-4-16(25)11-15/h2-11,20-23,30H,12-13H2,1H3,(H,27,31)(H,26,28,29)/f/h27,29H

InChI_3D 1S/C24H24FN5O5S/c1-14(31)27-17-5-7-18(8-6-17)36(32,33)30-21-13-35-22-20(12-34-23(21)22)29-24-26-10-9-19(28-24)15-3-2-4-16(25)11-15/h2-11,20-23,30H,12-13H2,1H3,(H,27,31)(H,26,28,29)/t20-,21-,22+,23+/m0/s1

AuxInfo 1/1/N:24,1,2,5,3,4,6,7,8,10,9,18,19,17,11,13,12,14,15,20,21,22,23,16,35,25,27,26,28,29,30,31,32,34,33,36/E:(5,6)(7,8)(32,33)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s2d9;s3d4;d5s9;s6d7;s8s11;;;;;s18;s19;s20;s21s22;s17;s10d16;d15s16;s12s17;s16s20;s21;d17;;;s19s22;s18s23;s13;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s27;s28;s29;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;5.6817,9.9651,0;6.5456,8.4605,0;.8673,-3.5028,0;4.8099,9.4646,0;5.6738,7.96,0;;-.0024,-2.0015,0;0,1.0051,0;.8674,-1.4976,0;6.5451,9.4605,0;-.0069,-3.0066,0;4.8016,8.4595,0;.8674,-.4976,0;1.7348,1.0051,0;8.2771,9.4564,0;3.6072,3.1446,0;2.0686,5.8206,0;2.6073,3.2526,0;3.0629,5.7137,0;2.4012,4.237,0;3.2685,4.7349,0;9.1443,9.9543,0;.8674,1.5126,0;1.7348,0,0;7.4123,9.9585,0;2.6023,1.5026,0;3.0671,7.4637,0;8.2747,8.4564,0;3.4364,8.8288,0;4.4323,7.0944,0;1.6597,4.908,0;4.0188,4.0621,0;-.8722,-3.5079,0;3.9344,7.9616,0;2.1708,-3.2476,0;2.1654,-1.7482,0;5.6836,10.4651,0;6.9783,8.2101,0;.8695,-4.0028,0;4.3783,9.717,0;5.6741,7.46,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.0823,2.9888,0;3.5019,2.6558,0;1.5934,5.9763,0;2.1737,6.3095,0;2.1099,3.2018,0;3.5603,5.7648,0;1.9675,3.9882,0;3.7016,4.9848,0;9.3933,9.5207,0;8.8954,10.3879,0;9.5779,10.2033,0;7.4135,10.4585,0;3.0346,1.2513,0;2.6347,7.7147,0;

Duplicates CHEMBL5191875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191875.sdf

Formula	C₂₄H₂₄FN₅O₅S
MW	513.54
InChIKey	FWUNAYRNISPLQE-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.9
logP	3.784
PSA	139.92
MR	128.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.8316
PM7_Total_Energy_ev	-6320.8917
PM7_Electronic_Energy_ev	-54840.53576
PM7_Dipole_Debye	7.42037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	487.55
PM7_COSMO_Volue_cubic_ang	566.07
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	3.1954186935580977
OPENEYE_Name	~{N}-[4-[[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]sulfamoyl]phenyl]acetamide
SMILES	c1cc(cc(c1)F)c2ccnc(n2)NC3COC4C3OCC4NS(=O)(=O)c5ccc(cc5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1cccc(c1)F
InChI	1/C24H24FN5O5S/c1-14(31)27-17-5-7-18(8-6-17)36(32,33)30-21-13-35-22-20(12-34-23(21)22)29-24-26-10-9-19(28-24)15-3-2-4-16(25)11-15/h2-11,20-23,30H,12-13H2,1H3,(H,27,31)(H,26,28,29)/f/h27,29H
InChI_3D	1S/C24H24FN5O5S/c1-14(31)27-17-5-7-18(8-6-17)36(32,33)30-21-13-35-22-20(12-34-23(21)22)29-24-26-10-9-19(28-24)15-3-2-4-16(25)11-15/h2-11,20-23,30H,12-13H2,1H3,(H,27,31)(H,26,28,29)/t20-,21-,22+,23+/m0/s1
AuxInfo	1/1/N:24,1,2,5,3,4,6,7,8,10,9,18,19,17,11,13,12,14,15,20,21,22,23,16,35,25,27,26,28,29,30,31,32,34,33,36/E:(5,6)(7,8)(32,33)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s2d9;s3d4;d5s9;s6d7;s8s11;;;;;s18;s19;s20;s21s22;s17;s10d16;d15s16;s12s17;s16s20;s21;d17;;;s19s22;s18s23;s13;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s27;s28;s29;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;5.6817,9.9651,0;6.5456,8.4605,0;.8673,-3.5028,0;4.8099,9.4646,0;5.6738,7.96,0;;-.0024,-2.0015,0;0,1.0051,0;.8674,-1.4976,0;6.5451,9.4605,0;-.0069,-3.0066,0;4.8016,8.4595,0;.8674,-.4976,0;1.7348,1.0051,0;8.2771,9.4564,0;3.6072,3.1446,0;2.0686,5.8206,0;2.6073,3.2526,0;3.0629,5.7137,0;2.4012,4.237,0;3.2685,4.7349,0;9.1443,9.9543,0;.8674,1.5126,0;1.7348,0,0;7.4123,9.9585,0;2.6023,1.5026,0;3.0671,7.4637,0;8.2747,8.4564,0;3.4364,8.8288,0;4.4323,7.0944,0;1.6597,4.908,0;4.0188,4.0621,0;-.8722,-3.5079,0;3.9344,7.9616,0;2.1708,-3.2476,0;2.1654,-1.7482,0;5.6836,10.4651,0;6.9783,8.2101,0;.8695,-4.0028,0;4.3783,9.717,0;5.6741,7.46,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.0823,2.9888,0;3.5019,2.6558,0;1.5934,5.9763,0;2.1737,6.3095,0;2.1099,3.2018,0;3.5603,5.7648,0;1.9675,3.9882,0;3.7016,4.9848,0;9.3933,9.5207,0;8.8954,10.3879,0;9.5779,10.2033,0;7.4135,10.4585,0;3.0346,1.2513,0;2.6347,7.7147,0;
Duplicates	CHEMBL5191875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191875.sdf