CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189117 (2531158)

Formula C₂₁H₂₀N₂O₅S

MW 412.46

InChIKey ZOMJOLVJJUBITF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.8838

PSA 97.23

MR 112.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.63649

PM7_Total_Energy_ev -4873.76601

PM7_Electronic_Energy_ev -40925.41752

PM7_Dipole_Debye 9.37677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 376.57

PM7_COSMO_Volue_cubic_ang 469.02

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 2.649203086112494

OPENEYE_Name 1-acetyl-~{N}-[5-(2-furyl)-2-methoxy-phenyl]indoline-5-sulfonamide

SMILES c1cc(oc1)c2ccc(c(c2)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C)OC

Canonical_SMILES COc1ccc(cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C)c1ccco1

InChI 1/C21H20N2O5S/c1-14(24)23-10-9-15-12-17(6-7-19(15)23)29(25,26)22-18-13-16(5-8-21(18)27-2)20-4-3-11-28-20/h3-8,11-13,22H,9-10H2,1-2H3

InChI_3D 1S/C21H20N2O5S/c1-14(24)23-10-9-15-12-17(6-7-19(15)23)29(25,26)22-18-13-16(5-8-21(18)27-2)20-4-3-11-28-20/h3-8,11-13,22H,9-10H2,1-2H3

AuxInfo 1/0/N:20,21,1,6,2,5,3,4,18,19,9,8,7,17,11,10,15,13,12,16,14,23,22,24,25,26,28,27,29/E:(25,26)/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s8;s3d11;s7;s4d13;s5d8;d6s10;;s11;s18;s17;;s12s17s19;s13;d17;;;s9s16;s14s21;s15s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-6.9261,-1.8515,0;-4.9898,.8626,0;.868,1.5138,0;-4.1215,1.369,0;0,1.0058,0;-5.9477,-1.6376,0;-4.1157,-.6361,0;.868,-.4978,0;-7.4288,-.9872,0;-4.9825,-.1374,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;-3.2459,.8754,0;;-5.8463,-.6412,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;-2.3865,2.3792,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-6.7663,-.2376,0;-2.3821,1.3793,0;-.8653,-.5013,0;-7.1274,-2.3092,0;-5.4243,1.1101,0;.868,2.0138,0;-4.1252,1.869,0;-.4337,1.2545,0;-5.5746,-1.9705,0;-4.1142,-1.1361,0;.8677,-.9978,0;-7.9263,-.938,0;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;-2.8865,2.377,0;-1.8865,2.3814,0;-2.3887,2.8792,0;-1.7299,-1.5025,0;

Duplicates CHEMBL5189117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189117.sdf

Formula	C₂₁H₂₀N₂O₅S
MW	412.46
InChIKey	ZOMJOLVJJUBITF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.8838
PSA	97.23
MR	112.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.63649
PM7_Total_Energy_ev	-4873.76601
PM7_Electronic_Energy_ev	-40925.41752
PM7_Dipole_Debye	9.37677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	376.57
PM7_COSMO_Volue_cubic_ang	469.02
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	2.649203086112494
OPENEYE_Name	1-acetyl-~{N}-[5-(2-furyl)-2-methoxy-phenyl]indoline-5-sulfonamide
SMILES	c1cc(oc1)c2ccc(c(c2)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C)OC
Canonical_SMILES	COc1ccc(cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C)c1ccco1
InChI	1/C21H20N2O5S/c1-14(24)23-10-9-15-12-17(6-7-19(15)23)29(25,26)22-18-13-16(5-8-21(18)27-2)20-4-3-11-28-20/h3-8,11-13,22H,9-10H2,1-2H3
InChI_3D	1S/C21H20N2O5S/c1-14(24)23-10-9-15-12-17(6-7-19(15)23)29(25,26)22-18-13-16(5-8-21(18)27-2)20-4-3-11-28-20/h3-8,11-13,22H,9-10H2,1-2H3
AuxInfo	1/0/N:20,21,1,6,2,5,3,4,18,19,9,8,7,17,11,10,15,13,12,16,14,23,22,24,25,26,28,27,29/E:(25,26)/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s8;s3d11;s7;s4d13;s5d8;d6s10;;s11;s18;s17;;s12s17s19;s13;d17;;;s9s16;s14s21;s15s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-6.9261,-1.8515,0;-4.9898,.8626,0;.868,1.5138,0;-4.1215,1.369,0;0,1.0058,0;-5.9477,-1.6376,0;-4.1157,-.6361,0;.868,-.4978,0;-7.4288,-.9872,0;-4.9825,-.1374,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;-3.2459,.8754,0;;-5.8463,-.6412,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;-2.3865,2.3792,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-6.7663,-.2376,0;-2.3821,1.3793,0;-.8653,-.5013,0;-7.1274,-2.3092,0;-5.4243,1.1101,0;.868,2.0138,0;-4.1252,1.869,0;-.4337,1.2545,0;-5.5746,-1.9705,0;-4.1142,-1.1361,0;.8677,-.9978,0;-7.9263,-.938,0;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;-2.8865,2.377,0;-1.8865,2.3814,0;-2.3887,2.8792,0;-1.7299,-1.5025,0;
Duplicates	CHEMBL5189117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189117.sdf