CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190429_p7 (2532653)

Formula C₁₉H₂₀F₂N₃O₂S

MW 392.45

InChIKey NQQZNGNJDGGCFT-NKGBXGGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.9143

PSA 67.3

MR 108.397

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.52229

PM7_Total_Energy_ev -4853.18625

PM7_Electronic_Energy_ev -37532.51619

PM7_Dipole_Debye 27.0815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.12

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 373

PM7_COSMO_Volue_cubic_ang 438.58

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 11.12

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -7.5115

PM7_Electronigativity_ev 7.5115

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 7.818017493418318

OPENEYE_Name 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-4-ium-1-yl-indole

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CC[NH2+]CC4)C(F)F

Canonical_SMILES FC(c1cn(c2c1cc(cc2)N1CC[NH2+]CC1)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/p+1/fC19H20F2N3O2S/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFSHHHHHHHHHHHHHHHHHHHH/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;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;-1.7308,-2.005,0;-2.6004,-.5039,0;-.8611,-1.5012,0;-1.7307,-.0001,0;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;-1.4081,-2.387,0;-2.0502,-2.3898,0;-3.093,-.5896,0;-2.7712,-.034,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0523,.3827,0;-1.4091,.3828,0;3.1573,-1.7391,0;-2.7742,-1.9793,0;-3.0971,-1.4218,0;

Duplicates CHEMBL5190429_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p7.sdf

Formula	C₁₉H₂₀F₂N₃O₂S
MW	392.45
InChIKey	NQQZNGNJDGGCFT-NKGBXGGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.9143
PSA	67.3
MR	108.397
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.52229
PM7_Total_Energy_ev	-4853.18625
PM7_Electronic_Energy_ev	-37532.51619
PM7_Dipole_Debye	27.0815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.12
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	373
PM7_COSMO_Volue_cubic_ang	438.58
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	11.12
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-7.5115
PM7_Electronigativity_ev	7.5115
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	7.818017493418318
OPENEYE_Name	1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-4-ium-1-yl-indole
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CC[NH2+]CC4)C(F)F
Canonical_SMILES	FC(c1cn(c2c1cc(cc2)N1CC[NH2+]CC1)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/p+1/fC19H20F2N3O2S/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFSHHHHHHHHHHHHHHHHHHHH/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;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;-1.7308,-2.005,0;-2.6004,-.5039,0;-.8611,-1.5012,0;-1.7307,-.0001,0;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;-1.4081,-2.387,0;-2.0502,-2.3898,0;-3.093,-.5896,0;-2.7712,-.034,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0523,.3827,0;-1.4091,.3828,0;3.1573,-1.7391,0;-2.7742,-1.9793,0;-3.0971,-1.4218,0;
Duplicates	CHEMBL5190429_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190429_p7.sdf