CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190429_p0 (2532652)

Formula C₁₉H₁₉F₂N₃O₂S

MW 391.44

InChIKey NQQZNGNJDGGCFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.7001

PSA 62.72

MR 107.435

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.10011

PM7_Total_Energy_ev -4846.08919

PM7_Electronic_Energy_ev -37149.43385

PM7_Dipole_Debye 5.18499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.979

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 370.07

PM7_COSMO_Volue_cubic_ang 434.47

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 7.979

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 2.7862145329942067

OPENEYE_Name 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-yl-indole

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CCNCC4)C(F)F

Canonical_SMILES FC(c1cn(c2c1cc(cc2)N1CCNCC1)S(=O)(=O)c1ccccc1)F

InChI 1/C19H19F2N3O2S/c20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h1-7,12-13,19,22H,8-11H2

InChI_3D 1S/C19H19F2N3O2S/c20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h1-7,12-13,19,22H,8-11H2

AuxInfo 1/0/N:1,2,3,6,7,5,4,15,16,17,18,8,9,13,14,10,11,12,19,25,26,21,22,20,23,24,27/E:(2,3)(4,5)(8,9)(10,11)(20,21)(25,26)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d9s10;s4d10;s5d8;d6s7;;;s15;s16;s11;s9s12;s15s16;s13s17s18;;;s19;s19;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;-2.6089,-.5089,0;-1.7394,-2.01,0;-1.7392,-.0051,0;-.8697,-1.5062,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.6047,-1.5089,0;-.8653,-.5013,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;-3.1011,-.5973,0;-2.7811,-.0394,0;-1.4178,-2.3929,0;-2.0609,-2.3929,0;-2.0619,.3769,0;-1.4199,.3796,0;-.377,-1.4206,0;-.6989,-1.9761,0;3.1573,-1.7391,0;-3.0374,-1.7595,0;

Duplicates CHEMBL5190429_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p0.sdf

Formula	C₁₉H₁₉F₂N₃O₂S
MW	391.44
InChIKey	NQQZNGNJDGGCFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.7001
PSA	62.72
MR	107.435
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.10011
PM7_Total_Energy_ev	-4846.08919
PM7_Electronic_Energy_ev	-37149.43385
PM7_Dipole_Debye	5.18499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.979
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	370.07
PM7_COSMO_Volue_cubic_ang	434.47
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	7.979
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	2.7862145329942067
OPENEYE_Name	1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-yl-indole
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CCNCC4)C(F)F
Canonical_SMILES	FC(c1cn(c2c1cc(cc2)N1CCNCC1)S(=O)(=O)c1ccccc1)F
InChI	1/C19H19F2N3O2S/c20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h1-7,12-13,19,22H,8-11H2
InChI_3D	1S/C19H19F2N3O2S/c20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h1-7,12-13,19,22H,8-11H2
AuxInfo	1/0/N:1,2,3,6,7,5,4,15,16,17,18,8,9,13,14,10,11,12,19,25,26,21,22,20,23,24,27/E:(2,3)(4,5)(8,9)(10,11)(20,21)(25,26)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d9s10;s4d10;s5d8;d6s7;;;s15;s16;s11;s9s12;s15s16;s13s17s18;;;s19;s19;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;-2.6089,-.5089,0;-1.7394,-2.01,0;-1.7392,-.0051,0;-.8697,-1.5062,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.6047,-1.5089,0;-.8653,-.5013,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;-3.1011,-.5973,0;-2.7811,-.0394,0;-1.4178,-2.3929,0;-2.0609,-2.3929,0;-2.0619,.3769,0;-1.4199,.3796,0;-.377,-1.4206,0;-.6989,-1.9761,0;3.1573,-1.7391,0;-3.0374,-1.7595,0;
Duplicates	CHEMBL5190429_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p0.sdf