CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102068_m2 (2233)

Formula C₂₅H₂₉FN₃O₃S

MW 470.58

InChIKey QZAATMCODLAYBP-HQFPAWMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 6.1672

PSA 101.52

MR 129.415

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.60715

PM7_Total_Energy_ev -5542.87342

PM7_Electronic_Energy_ev -48636.02314

PM7_Dipole_Debye 14.05659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.075

PM7_LUMO_Energy_ev -4.697

PM7_COSMO_Area_square_ang 479.47

PM7_COSMO_Volue_cubic_ang 559.36

PM7_Electron_Affinity_ev 4.697

PM7_Ionization_Energy_ev 12.075

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -8.386

PM7_Electronigativity_ev 8.386

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 9.531715370018976

OPENEYE_Name 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-fluoro-4-sulfamoyl-phenyl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccc(cc3F)S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(Nc1ccc(cc1F)S(=O)(=O)N)C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C

InChI 1/C25H28FN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1/fC25H29FN3O3S/h28H,27H2/q+1

InChI_3D 1S/C25H28FN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,7,6,8,9,10,23,24,25,11,12,15,14,13,16,17,18,32,27,28,26,29,30,31,33/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(23,24)(31,32)/F:m/E:m/CRV:29+1,30-1,33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s10d13;s7d10;s8;d9;;;;;;s18;s16s19s20;s17s21s22;d16s17s23;;s13s18;d18;;;s14;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,6.0079,0;-1.7335,7.0131,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.0131,0;0,-1,0;;-.866,5.5104,0;.0015,6.0079,0;-.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,2.0104,0;-.866,9.5208,0;-.866,4.5104,0;.866,4.5104,0;.134,8.5208,0;-1.866,8.5208,0;.8668,5.5066,0;-.866,8.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,5.7573,0;-2.1673,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;.4352,7.2618,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-.433,9.7708,0;-1.299,9.7708,0;-1.299,4.2604,0;

Duplicates CHEMBL102068_m2;CHEMBL1179826

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102068_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102068_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102068_m2.sdf

Formula	C₂₅H₂₉FN₃O₃S
MW	470.58
InChIKey	QZAATMCODLAYBP-HQFPAWMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	6.1672
PSA	101.52
MR	129.415
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.60715
PM7_Total_Energy_ev	-5542.87342
PM7_Electronic_Energy_ev	-48636.02314
PM7_Dipole_Debye	14.05659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.075
PM7_LUMO_Energy_ev	-4.697
PM7_COSMO_Area_square_ang	479.47
PM7_COSMO_Volue_cubic_ang	559.36
PM7_Electron_Affinity_ev	4.697
PM7_Ionization_Energy_ev	12.075
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-8.386
PM7_Electronigativity_ev	8.386
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	9.531715370018976
OPENEYE_Name	2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-fluoro-4-sulfamoyl-phenyl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccc(cc3F)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1F)S(=O)(=O)N)C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C
InChI	1/C25H28FN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1/fC25H29FN3O3S/h28H,27H2/q+1
InChI_3D	1S/C25H28FN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,7,6,8,9,10,23,24,25,11,12,15,14,13,16,17,18,32,27,28,26,29,30,31,33/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(23,24)(31,32)/F:m/E:m/CRV:29+1,30-1,33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s10d13;s7d10;s8;d9;;;;;;s18;s16s19s20;s17s21s22;d16s17s23;;s13s18;d18;;;s14;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,6.0079,0;-1.7335,7.0131,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.0131,0;0,-1,0;;-.866,5.5104,0;.0015,6.0079,0;-.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,2.0104,0;-.866,9.5208,0;-.866,4.5104,0;.866,4.5104,0;.134,8.5208,0;-1.866,8.5208,0;.8668,5.5066,0;-.866,8.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,5.7573,0;-2.1673,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;.4352,7.2618,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-.433,9.7708,0;-1.299,9.7708,0;-1.299,4.2604,0;
Duplicates	CHEMBL102068_m2;CHEMBL1179826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102068_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102068_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102068_m2.sdf