CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185673 (2527469)

Formula C₂₀H₁₇FN₂O₄S

MW 400.43

InChIKey DQVQISCWASJYEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

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 2.7

logP 5.0143

PSA 88

MR 106.217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.17809

PM7_Total_Energy_ev -4881.02483

PM7_Electronic_Energy_ev -38210.19179

PM7_Dipole_Debye 8.49596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 366.04

PM7_COSMO_Volue_cubic_ang 443.41

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.0447256965754264

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

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

Canonical_SMILES CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cc(ccc1F)c1ccco1

InChI 1/C20H17FN2O4S/c1-13(24)23-9-8-14-11-16(5-7-19(14)23)28(25,26)22-18-12-15(4-6-17(18)21)20-3-2-10-27-20/h2-7,10-12,22H,8-9H2,1H3

InChI_3D 1S/C20H17FN2O4S/c1-13(24)23-9-8-14-11-16(5-7-19(14)23)28(25,26)22-18-12-15(4-6-17(18)21)20-3-2-10-27-20/h2-7,10-12,22H,8-9H2,1H3

AuxInfo 1/0/N:20,1,6,2,5,4,3,18,19,9,8,7,17,11,10,15,14,13,12,16,27,22,21,23,24,25,26,28/E:(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s8;s3d11;s7;s4d13;s5d8;d6s10;;s11;s18;s17;s12s17s19;s13;d17;;;s9s16;s14;s15s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s22;/rC:-3.6073,3.916,0;-4.9809,.8781,0;.868,1.5138,0;-4.9824,-.1271,0;0,1.0058,0;-3.3006,2.9626,0;-3.2459,.8755,0;.868,-.4978,0;-4.6072,3.9163,0;-4.1126,1.3743,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;-4.1157,-.6361,0;;-4.1111,2.3743,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-4.9224,2.9668,0;-4.1172,-1.6361,0;-.8653,-.5013,0;-3.3127,4.32,0;-5.4132,1.1294,0;.868,2.0138,0;-5.4165,-.3752,0;-.4337,1.2545,0;-2.8253,2.8073,0;-2.8129,1.1255,0;.8677,-.9978,0;-4.8998,4.3218,0;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;-1.7299,-1.5025,0;

Duplicates CHEMBL5185673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185673.sdf

Formula	C₂₀H₁₇FN₂O₄S
MW	400.43
InChIKey	DQVQISCWASJYEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
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	2.7
logP	5.0143
PSA	88
MR	106.217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.17809
PM7_Total_Energy_ev	-4881.02483
PM7_Electronic_Energy_ev	-38210.19179
PM7_Dipole_Debye	8.49596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	366.04
PM7_COSMO_Volue_cubic_ang	443.41
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.0447256965754264
OPENEYE_Name	1-acetyl-~{N}-[2-fluoro-5-(2-furyl)phenyl]indoline-5-sulfonamide
SMILES	c1cc(oc1)c2ccc(c(c2)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C)F
Canonical_SMILES	CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cc(ccc1F)c1ccco1
InChI	1/C20H17FN2O4S/c1-13(24)23-9-8-14-11-16(5-7-19(14)23)28(25,26)22-18-12-15(4-6-17(18)21)20-3-2-10-27-20/h2-7,10-12,22H,8-9H2,1H3
InChI_3D	1S/C20H17FN2O4S/c1-13(24)23-9-8-14-11-16(5-7-19(14)23)28(25,26)22-18-12-15(4-6-17(18)21)20-3-2-10-27-20/h2-7,10-12,22H,8-9H2,1H3
AuxInfo	1/0/N:20,1,6,2,5,4,3,18,19,9,8,7,17,11,10,15,14,13,12,16,27,22,21,23,24,25,26,28/E:(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s8;s3d11;s7;s4d13;s5d8;d6s10;;s11;s18;s17;s12s17s19;s13;d17;;;s9s16;s14;s15s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s22;/rC:-3.6073,3.916,0;-4.9809,.8781,0;.868,1.5138,0;-4.9824,-.1271,0;0,1.0058,0;-3.3006,2.9626,0;-3.2459,.8755,0;.868,-.4978,0;-4.6072,3.9163,0;-4.1126,1.3743,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;-4.1157,-.6361,0;;-4.1111,2.3743,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-4.9224,2.9668,0;-4.1172,-1.6361,0;-.8653,-.5013,0;-3.3127,4.32,0;-5.4132,1.1294,0;.868,2.0138,0;-5.4165,-.3752,0;-.4337,1.2545,0;-2.8253,2.8073,0;-2.8129,1.1255,0;.8677,-.9978,0;-4.8998,4.3218,0;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;-1.7299,-1.5025,0;
Duplicates	CHEMBL5185673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185673.sdf