CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187291 (2529185)

Formula C₁₇H₁₇ClN₂O₄S

MW 380.85

InChIKey ZSAOMRHSUCLULG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.2772

PSA 84.09

MR 100.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.41308

PM7_Total_Energy_ev -4314.52031

PM7_Electronic_Energy_ev -33432.15984

PM7_Dipole_Debye 3.15507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 349.39

PM7_COSMO_Volue_cubic_ang 414.82

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.938360475176361

OPENEYE_Name ~{N}-(1-acetylindolin-5-yl)-5-chloro-2-methoxy-benzenesulfonamide

SMILES c1cc(cc2c1N(CC2)C(=O)C)NS(=O)(=O)c3cc(ccc3OC)Cl

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)Cl

InChI 1/C17H17ClN2O4S/c1-11(21)20-8-7-12-9-14(4-5-15(12)20)19-25(22,23)17-10-13(18)3-6-16(17)24-2/h3-6,9-10,19H,7-8H2,1-2H3

InChI_3D 1S/C17H17ClN2O4S/c1-11(21)20-8-7-12-9-14(4-5-15(12)20)19-25(22,23)17-10-13(18)3-6-16(17)24-2/h3-6,9-10,19H,7-8H2,1-2H3

AuxInfo 1/0/N:16,17,4,2,1,3,14,15,5,6,13,7,12,9,8,10,11,25,19,18,20,21,22,23,24/E:(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d7;s2d5;s3;s6d10;s4d6;;s7;s14;s13;;s8s13s15;s9;d13;;;s10s17;s11s19d21d22;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.868,1.5138,0;0,1.0058,0;-.6395,-4.3772,0;-1.5086,-4.8823,0;.868,-.4978,0;-2.3805,-3.3823,0;1.736,-.0012,0;1.736,1.0058,0;;-.6453,-3.3772,0;-1.5114,-2.8772,0;-2.3835,-4.3874,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;1.0867,-3.3722,0;2.6938,1.3169,0;-1.5143,-.8772,0;3.981,2.4759,0;-2.5128,-1.8786,0;-.5128,-1.8757,0;.2192,-2.8747,0;-1.5128,-1.8772,0;-3.248,-4.89,0;.868,2.0138,0;-.4337,1.2545,0;-.2054,-4.6253,0;-1.5057,-5.3823,0;.8677,-.9978,0;-2.8135,-3.1323,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;.838,-3.8059,0;1.3355,-2.9385,0;1.5204,-3.6209,0;-1.9477,-.6278,0;

Duplicates CHEMBL5187291

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187291.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187291.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187291.sdf

Formula	C₁₇H₁₇ClN₂O₄S
MW	380.85
InChIKey	ZSAOMRHSUCLULG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.2772
PSA	84.09
MR	100.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.41308
PM7_Total_Energy_ev	-4314.52031
PM7_Electronic_Energy_ev	-33432.15984
PM7_Dipole_Debye	3.15507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	349.39
PM7_COSMO_Volue_cubic_ang	414.82
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.938360475176361
OPENEYE_Name	~{N}-(1-acetylindolin-5-yl)-5-chloro-2-methoxy-benzenesulfonamide
SMILES	c1cc(cc2c1N(CC2)C(=O)C)NS(=O)(=O)c3cc(ccc3OC)Cl
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)Cl
InChI	1/C17H17ClN2O4S/c1-11(21)20-8-7-12-9-14(4-5-15(12)20)19-25(22,23)17-10-13(18)3-6-16(17)24-2/h3-6,9-10,19H,7-8H2,1-2H3
InChI_3D	1S/C17H17ClN2O4S/c1-11(21)20-8-7-12-9-14(4-5-15(12)20)19-25(22,23)17-10-13(18)3-6-16(17)24-2/h3-6,9-10,19H,7-8H2,1-2H3
AuxInfo	1/0/N:16,17,4,2,1,3,14,15,5,6,13,7,12,9,8,10,11,25,19,18,20,21,22,23,24/E:(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d7;s2d5;s3;s6d10;s4d6;;s7;s14;s13;;s8s13s15;s9;d13;;;s10s17;s11s19d21d22;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.868,1.5138,0;0,1.0058,0;-.6395,-4.3772,0;-1.5086,-4.8823,0;.868,-.4978,0;-2.3805,-3.3823,0;1.736,-.0012,0;1.736,1.0058,0;;-.6453,-3.3772,0;-1.5114,-2.8772,0;-2.3835,-4.3874,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;1.0867,-3.3722,0;2.6938,1.3169,0;-1.5143,-.8772,0;3.981,2.4759,0;-2.5128,-1.8786,0;-.5128,-1.8757,0;.2192,-2.8747,0;-1.5128,-1.8772,0;-3.248,-4.89,0;.868,2.0138,0;-.4337,1.2545,0;-.2054,-4.6253,0;-1.5057,-5.3823,0;.8677,-.9978,0;-2.8135,-3.1323,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;.838,-3.8059,0;1.3355,-2.9385,0;1.5204,-3.6209,0;-1.9477,-.6278,0;
Duplicates	CHEMBL5187291
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187291.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187291.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187291.sdf