CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196972 (2539820)

Formula C₂₀H₂₂N₂O₄S

MW 386.46

InChIKey GUDHFUSYMUTOKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

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 2.36

logP 4.5012

PSA 84.09

MR 107.515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.40519

PM7_Total_Energy_ev -4482.85852

PM7_Electronic_Energy_ev -37583.38177

PM7_Dipole_Debye 4.78206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 368.79

PM7_COSMO_Volue_cubic_ang 454.58

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.5311365979381444

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

SMILES c1cc(c(cc1C2CC2)S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)C)OC

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)C1CC1

InChI 1/C20H22N2O4S/c1-13(23)22-10-9-16-11-17(6-7-18(16)22)21-27(24,25)20-12-15(14-3-4-14)5-8-19(20)26-2/h5-8,11-12,14,21H,3-4,9-10H2,1-2H3

InChI_3D 1S/C20H22N2O4S/c1-13(23)22-10-9-16-11-17(6-7-18(16)22)21-27(24,25)20-12-15(14-3-4-14)5-8-19(20)26-2/h5-8,11-12,14,21H,3-4,9-10H2,1-2H3

AuxInfo 1/0/N:19,20,15,16,1,3,2,4,14,17,5,6,13,18,7,8,10,9,11,12,22,21,23,24,25,26,27/E:(3,4)(24,25)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d8;s3d5;s4;s6d11;;s8;;s15;s14;s7s15s16;s13;;s9s13s17;s10;d13;;;s11s20;s12s22d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-.8595,-4.5116,0;.868,1.5138,0;0,1.0058,0;-1.7277,-4.0154,0;.868,-.4978,0;.0058,-3.0077,0;.0073,-4.0129,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7292,-3.0102,0;-.8624,-2.5012,0;3.0028,2.268,0;2.6938,-.3125,0;1.1808,-5.8296,0;2.1657,-5.6563,0;3.2858,.5023,0;1.5228,-4.8879,0;2.3337,3.0111,0;-3.4612,-3.0178,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-2.5974,-2.514,0;-.8639,-1.5013,0;-.8588,-5.0116,0;.868,2.0138,0;-.4337,1.2545,0;-2.16,-4.2667,0;.8677,-.9978,0;.4392,-2.7583,0;3.1268,-.5625,0;2.4904,-.7693,0;1.1808,-6.3296,0;.6884,-5.743,0;2.599,-5.4068,0;2.3364,-6.1263,0;3.6573,.8369,0;3.6574,.1677,0;1.8445,-4.5051,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;-1.2987,-.2519,0;

Duplicates CHEMBL5196972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196972.sdf

Formula	C₂₀H₂₂N₂O₄S
MW	386.46
InChIKey	GUDHFUSYMUTOKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
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	2.36
logP	4.5012
PSA	84.09
MR	107.515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.40519
PM7_Total_Energy_ev	-4482.85852
PM7_Electronic_Energy_ev	-37583.38177
PM7_Dipole_Debye	4.78206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	368.79
PM7_COSMO_Volue_cubic_ang	454.58
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.5311365979381444
OPENEYE_Name	~{N}-(1-acetylindolin-5-yl)-5-cyclopropyl-2-methoxy-benzenesulfonamide
SMILES	c1cc(c(cc1C2CC2)S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)C)OC
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)C1CC1
InChI	1/C20H22N2O4S/c1-13(23)22-10-9-16-11-17(6-7-18(16)22)21-27(24,25)20-12-15(14-3-4-14)5-8-19(20)26-2/h5-8,11-12,14,21H,3-4,9-10H2,1-2H3
InChI_3D	1S/C20H22N2O4S/c1-13(23)22-10-9-16-11-17(6-7-18(16)22)21-27(24,25)20-12-15(14-3-4-14)5-8-19(20)26-2/h5-8,11-12,14,21H,3-4,9-10H2,1-2H3
AuxInfo	1/0/N:19,20,15,16,1,3,2,4,14,17,5,6,13,18,7,8,10,9,11,12,22,21,23,24,25,26,27/E:(3,4)(24,25)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d8;s3d5;s4;s6d11;;s8;;s15;s14;s7s15s16;s13;;s9s13s17;s10;d13;;;s11s20;s12s22d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-.8595,-4.5116,0;.868,1.5138,0;0,1.0058,0;-1.7277,-4.0154,0;.868,-.4978,0;.0058,-3.0077,0;.0073,-4.0129,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7292,-3.0102,0;-.8624,-2.5012,0;3.0028,2.268,0;2.6938,-.3125,0;1.1808,-5.8296,0;2.1657,-5.6563,0;3.2858,.5023,0;1.5228,-4.8879,0;2.3337,3.0111,0;-3.4612,-3.0178,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-2.5974,-2.514,0;-.8639,-1.5013,0;-.8588,-5.0116,0;.868,2.0138,0;-.4337,1.2545,0;-2.16,-4.2667,0;.8677,-.9978,0;.4392,-2.7583,0;3.1268,-.5625,0;2.4904,-.7693,0;1.1808,-6.3296,0;.6884,-5.743,0;2.599,-5.4068,0;2.3364,-6.1263,0;3.6573,.8369,0;3.6574,.1677,0;1.8445,-4.5051,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5196972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196972.sdf