CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192612 (2535019)

Formula C₂₀H₁₆F₂N₂O₄S

MW 418.42

InChIKey IUJVQLHZPKYGGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

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 2.83

logP 5.1534

PSA 88

MR 106.175

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.0057

PM7_Total_Energy_ev -5333.09632

PM7_Electronic_Energy_ev -41325.5823

PM7_Dipole_Debye 7.15815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 371.68

PM7_COSMO_Volue_cubic_ang 450.72

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.292541395697849

OPENEYE_Name 1-acetyl-~{N}-[2,4-difluoro-5-(2-furyl)phenyl]indoline-5-sulfonamide

SMILES c1cc(oc1)c2cc(c(cc2F)F)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C

Canonical_SMILES CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cc(c2ccco2)c(cc1F)F

InChI 1/C20H16F2N2O4S/c1-12(25)24-7-6-13-9-14(4-5-19(13)24)29(26,27)23-18-10-15(16(21)11-17(18)22)20-3-2-8-28-20/h2-5,8-11,23H,6-7H2,1H3

InChI_3D 1S/C20H16F2N2O4S/c1-12(25)24-7-6-13-9-14(4-5-19(13)24)29(26,27)23-18-10-15(16(21)11-17(18)22)20-3-2-8-28-20/h2-5,8-11,23H,6-7H2,1H3

AuxInfo 1/0/N:20,1,4,3,2,18,19,8,6,5,7,17,10,15,9,13,14,12,11,16,27,28,22,21,23,24,25,26,29/E:(26,27)/CRV:29.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHH/rB:;d2;s1;;;;d1;d5;s6;s2d10;s5;d7s9;s7d12;s3d6;d4s9;;s10;s18;s17;s11s17s19;s12;d17;;;s8s16;s13;s14;s15s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s20;s22;/rC:-4.6104,3.9175,0;.868,1.5138,0;0,1.0058,0;-4.9199,2.9651,0;-3.2459,.8755,0;.868,-.4978,0;-4.9824,-.1271,0;-3.6104,3.9148,0;-4.1126,1.3743,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;-4.9809,.8781,0;-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;-3.2981,2.9644,0;-5.8454,1.3807,0;-4.1172,-1.6361,0;-.8653,-.5013,0;-4.9037,4.3224,0;.868,2.0138,0;-.4337,1.2545,0;-5.3957,2.8112,0;-2.8129,1.1255,0;.8677,-.9978,0;-5.4165,-.3752,0;-3.3167,4.3194,0;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 CHEMBL5192612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192612.sdf

Formula	C₂₀H₁₆F₂N₂O₄S
MW	418.42
InChIKey	IUJVQLHZPKYGGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
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	2.83
logP	5.1534
PSA	88
MR	106.175
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.0057
PM7_Total_Energy_ev	-5333.09632
PM7_Electronic_Energy_ev	-41325.5823
PM7_Dipole_Debye	7.15815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	371.68
PM7_COSMO_Volue_cubic_ang	450.72
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.292541395697849
OPENEYE_Name	1-acetyl-~{N}-[2,4-difluoro-5-(2-furyl)phenyl]indoline-5-sulfonamide
SMILES	c1cc(oc1)c2cc(c(cc2F)F)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C
Canonical_SMILES	CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cc(c2ccco2)c(cc1F)F
InChI	1/C20H16F2N2O4S/c1-12(25)24-7-6-13-9-14(4-5-19(13)24)29(26,27)23-18-10-15(16(21)11-17(18)22)20-3-2-8-28-20/h2-5,8-11,23H,6-7H2,1H3
InChI_3D	1S/C20H16F2N2O4S/c1-12(25)24-7-6-13-9-14(4-5-19(13)24)29(26,27)23-18-10-15(16(21)11-17(18)22)20-3-2-8-28-20/h2-5,8-11,23H,6-7H2,1H3
AuxInfo	1/0/N:20,1,4,3,2,18,19,8,6,5,7,17,10,15,9,13,14,12,11,16,27,28,22,21,23,24,25,26,29/E:(26,27)/CRV:29.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHH/rB:;d2;s1;;;;d1;d5;s6;s2d10;s5;d7s9;s7d12;s3d6;d4s9;;s10;s18;s17;s11s17s19;s12;d17;;;s8s16;s13;s14;s15s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s20;s22;/rC:-4.6104,3.9175,0;.868,1.5138,0;0,1.0058,0;-4.9199,2.9651,0;-3.2459,.8755,0;.868,-.4978,0;-4.9824,-.1271,0;-3.6104,3.9148,0;-4.1126,1.3743,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;-4.9809,.8781,0;-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;-3.2981,2.9644,0;-5.8454,1.3807,0;-4.1172,-1.6361,0;-.8653,-.5013,0;-4.9037,4.3224,0;.868,2.0138,0;-.4337,1.2545,0;-5.3957,2.8112,0;-2.8129,1.1255,0;.8677,-.9978,0;-5.4165,-.3752,0;-3.3167,4.3194,0;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	CHEMBL5192612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192612.sdf