CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189331_p7 (2531397)

Formula C₁₉H₁₉F₃N₃O₂S

MW 410.44

InChIKey DONXZZSVJOYXQL-HAXSLDKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

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 3

logP 5.0534

PSA 67.3

MR 108.355

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.09463

PM7_Total_Energy_ev -5305.33501

PM7_Electronic_Energy_ev -40151.88702

PM7_Dipole_Debye 26.83049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.186

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 381.65

PM7_COSMO_Volue_cubic_ang 444.69

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 11.186

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -7.5565

PM7_Electronigativity_ev 7.5565

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 7.86619262295082

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

SMILES c1cc(cc(c1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CC[NH2+]CC4)C(F)F)F

Canonical_SMILES Fc1cccc(c1)S(=O)(=O)n1cc(c2c1ccc(c2)N1CC[NH2+]CC1)C(F)F

InChI 1/C19H18F3N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2/p+1/fC19H19F3N3O2S/h23H/q+1

InChI_3D 1S/C19H18F3N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2/p+1

AuxInfo 1/1/N:1,4,5,3,2,15,16,17,18,7,6,8,13,12,14,9,10,11,19,25,26,27,21,22,20,23,24,28/E:(6,7)(8,9)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6;d8s9;s2d9;s3d6;s4d7;d5s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s13;s19;s19;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;/rC:4.6044,4.3898,0;.868,1.5138,0;0,1.0058,0;3.933,5.131,0;4.2937,3.4338,0;.868,-.4978,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.9543,4.9259,0;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;2.2862,5.67,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;5.0933,4.4945,0;.868,2.0138,0;-.4337,1.2545,0;4.0875,5.6066,0;4.6294,3.0632,0;.8677,-.9978,0;2.1543,3.8674,0;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 CHEMBL5189331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189331_p7.sdf

Formula	C₁₉H₁₉F₃N₃O₂S
MW	410.44
InChIKey	DONXZZSVJOYXQL-HAXSLDKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
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	3
logP	5.0534
PSA	67.3
MR	108.355
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.09463
PM7_Total_Energy_ev	-5305.33501
PM7_Electronic_Energy_ev	-40151.88702
PM7_Dipole_Debye	26.83049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.186
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	381.65
PM7_COSMO_Volue_cubic_ang	444.69
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	11.186
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-7.5565
PM7_Electronigativity_ev	7.5565
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	7.86619262295082
OPENEYE_Name	3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-5-piperazin-4-ium-1-yl-indole
SMILES	c1cc(cc(c1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CC[NH2+]CC4)C(F)F)F
Canonical_SMILES	Fc1cccc(c1)S(=O)(=O)n1cc(c2c1ccc(c2)N1CC[NH2+]CC1)C(F)F
InChI	1/C19H18F3N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2/p+1/fC19H19F3N3O2S/h23H/q+1
InChI_3D	1S/C19H18F3N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2/p+1
AuxInfo	1/1/N:1,4,5,3,2,15,16,17,18,7,6,8,13,12,14,9,10,11,19,25,26,27,21,22,20,23,24,28/E:(6,7)(8,9)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6;d8s9;s2d9;s3d6;s4d7;d5s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s13;s19;s19;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;/rC:4.6044,4.3898,0;.868,1.5138,0;0,1.0058,0;3.933,5.131,0;4.2937,3.4338,0;.868,-.4978,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.9543,4.9259,0;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;2.2862,5.67,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;5.0933,4.4945,0;.868,2.0138,0;-.4337,1.2545,0;4.0875,5.6066,0;4.6294,3.0632,0;.8677,-.9978,0;2.1543,3.8674,0;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	CHEMBL5189331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189331_p7.sdf