CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191124 (2533409)

Formula C₁₅H₁₆FN₃O₃S

MW 337.37

InChIKey FGPCLLAOTNUZCM-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 4.3597

PSA 123.66

MR 85.945

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.08224

PM7_Total_Energy_ev -4146.15054

PM7_Electronic_Energy_ev -28371.32305

PM7_Dipole_Debye 4.21058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 336.61

PM7_COSMO_Volue_cubic_ang 367.77

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.689897167341109

OPENEYE_Name 4-amino-~{N}-(4-fluoro-3-methyl-phenyl)-2-methyl-5-sulfamoyl-benzamide

SMILES c1cc(c(cc1NC(=O)c2cc(c(cc2C)N)S(=O)(=O)N)C)F

Canonical_SMILES O=C(c1cc(c(cc1C)N)S(=O)(=O)N)Nc1ccc(c(c1)C)F

InChI 1/C15H16FN3O3S/c1-8-6-13(17)14(23(18,21)22)7-11(8)15(20)19-10-3-4-12(16)9(2)5-10/h3-7H,17H2,1-2H3,(H,19,20)(H2,18,21,22)/f/h19H,18H2

InChI_3D 1S/C15H16FN3O3S/c1-8-6-13(17)14(23(18,21)22)7-11(8)15(20)19-10-3-4-12(16)9(2)5-10/h3-7H,17H2,1-2H3,(H,19,20)(H2,18,21,22)

AuxInfo 1/1/N:14,15,1,2,5,4,3,7,8,9,6,11,10,12,13,22,16,17,18,19,20,21,23/E:(21,22)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s5;s1d5;s4;s2d8;s3d10;s6;s7;s8;s10;;s9s13;d13;;;s11;s12s17d20d21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;-.0038,-3.0039,0;1.7357,-4.0013,0;.8675,.4975,0;.866,-2.5,0;1.7314,-3.0013,0;.8675,1.5027,0;;.8659,-4.5052,0;0,2.0104,0;-.0082,-4.009,0;.866,-1.5,0;2.5967,-2.5,0;1.735,2.0001,0;.8703,-5.5051,0;-2.3878,-5.3875,0;0,-1,0;1.7321,-1,0;-2.0238,-4.0209,0;-1.0213,-5.7515,0;0,3.0104,0;-1.5225,-4.8862,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.4364,-2.7532,0;2.1694,-4.25,0;1.3001,.2469,0;2.346,-2.0674,0;2.8473,-2.9327,0;3.0293,-2.2494,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.3044,-5.7532,0;.4384,-5.7571,0;-2.8212,-5.1381,0;-2.3871,-5.8875,0;-.433,-1.25,0;

Duplicates CHEMBL5191124

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191124.sdf

Formula	C₁₅H₁₆FN₃O₃S
MW	337.37
InChIKey	FGPCLLAOTNUZCM-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	4.3597
PSA	123.66
MR	85.945
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.08224
PM7_Total_Energy_ev	-4146.15054
PM7_Electronic_Energy_ev	-28371.32305
PM7_Dipole_Debye	4.21058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	336.61
PM7_COSMO_Volue_cubic_ang	367.77
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.689897167341109
OPENEYE_Name	4-amino-~{N}-(4-fluoro-3-methyl-phenyl)-2-methyl-5-sulfamoyl-benzamide
SMILES	c1cc(c(cc1NC(=O)c2cc(c(cc2C)N)S(=O)(=O)N)C)F
Canonical_SMILES	O=C(c1cc(c(cc1C)N)S(=O)(=O)N)Nc1ccc(c(c1)C)F
InChI	1/C15H16FN3O3S/c1-8-6-13(17)14(23(18,21)22)7-11(8)15(20)19-10-3-4-12(16)9(2)5-10/h3-7H,17H2,1-2H3,(H,19,20)(H2,18,21,22)/f/h19H,18H2
InChI_3D	1S/C15H16FN3O3S/c1-8-6-13(17)14(23(18,21)22)7-11(8)15(20)19-10-3-4-12(16)9(2)5-10/h3-7H,17H2,1-2H3,(H,19,20)(H2,18,21,22)
AuxInfo	1/1/N:14,15,1,2,5,4,3,7,8,9,6,11,10,12,13,22,16,17,18,19,20,21,23/E:(21,22)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s5;s1d5;s4;s2d8;s3d10;s6;s7;s8;s10;;s9s13;d13;;;s11;s12s17d20d21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;-.0038,-3.0039,0;1.7357,-4.0013,0;.8675,.4975,0;.866,-2.5,0;1.7314,-3.0013,0;.8675,1.5027,0;;.8659,-4.5052,0;0,2.0104,0;-.0082,-4.009,0;.866,-1.5,0;2.5967,-2.5,0;1.735,2.0001,0;.8703,-5.5051,0;-2.3878,-5.3875,0;0,-1,0;1.7321,-1,0;-2.0238,-4.0209,0;-1.0213,-5.7515,0;0,3.0104,0;-1.5225,-4.8862,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.4364,-2.7532,0;2.1694,-4.25,0;1.3001,.2469,0;2.346,-2.0674,0;2.8473,-2.9327,0;3.0293,-2.2494,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.3044,-5.7532,0;.4384,-5.7571,0;-2.8212,-5.1381,0;-2.3871,-5.8875,0;-.433,-1.25,0;
Duplicates	CHEMBL5191124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191124.sdf