CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194172_p7 (2536753)

Formula C₁₉H₁₉ClF₂N₃O₂S

MW 426.89

InChIKey WWRQWLJHRVXADS-XIANFIECNA-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 3.48

logP 5.5677

PSA 67.3

MR 113.407

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.52854

PM7_Total_Energy_ev -5106.67485

PM7_Electronic_Energy_ev -39676.63751

PM7_Dipole_Debye 27.94482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.203

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 392.23

PM7_COSMO_Volue_cubic_ang 461.19

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 11.203

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -7.572

PM7_Electronigativity_ev 7.572

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 7.895233269071881

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

SMILES c1cc(cc2c1n(cc2C(F)F)S(=O)(=O)c3ccc(cc3)Cl)N4CC[NH2+]CC4

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)N1CC[NH2+]CC1)C(F)F

InChI 1/C19H18ClF2N3O2S/c20-13-1-4-15(5-2-13)28(26,27)25-12-17(19(21)22)16-11-14(3-6-18(16)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1/fC19H19ClF2N3O2S/h23H/q+1

InChI_3D 1S/C19H18ClF2N3O2S/c20-13-1-4-15(5-2-13)28(26,27)25-12-17(19(21)22)16-11-14(3-6-18(16)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1

AuxInfo 1/1/N:5,6,2,3,4,1,15,16,17,18,7,8,14,12,13,9,10,11,19,28,25,26,21,22,20,23,24,27/E:(1,2)(4,5)(7,8)(9,10)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d9;s2d7;s3d4;s5d6;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s19;s19;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;/rC:.868,1.5138,0;0,1.0058,0;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.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;3.933,5.131,0;-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;4.242,6.0821,0;.868,2.0138,0;-.4337,1.2545,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.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 CHEMBL5194172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194172_p7.sdf

Formula	C₁₉H₁₉ClF₂N₃O₂S
MW	426.89
InChIKey	WWRQWLJHRVXADS-XIANFIECNA-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	3.48
logP	5.5677
PSA	67.3
MR	113.407
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.52854
PM7_Total_Energy_ev	-5106.67485
PM7_Electronic_Energy_ev	-39676.63751
PM7_Dipole_Debye	27.94482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.203
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	392.23
PM7_COSMO_Volue_cubic_ang	461.19
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	11.203
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-7.572
PM7_Electronigativity_ev	7.572
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	7.895233269071881
OPENEYE_Name	1-(4-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-4-ium-1-yl-indole
SMILES	c1cc(cc2c1n(cc2C(F)F)S(=O)(=O)c3ccc(cc3)Cl)N4CC[NH2+]CC4
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)N1CC[NH2+]CC1)C(F)F
InChI	1/C19H18ClF2N3O2S/c20-13-1-4-15(5-2-13)28(26,27)25-12-17(19(21)22)16-11-14(3-6-18(16)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1/fC19H19ClF2N3O2S/h23H/q+1
InChI_3D	1S/C19H18ClF2N3O2S/c20-13-1-4-15(5-2-13)28(26,27)25-12-17(19(21)22)16-11-14(3-6-18(16)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1
AuxInfo	1/1/N:5,6,2,3,4,1,15,16,17,18,7,8,14,12,13,9,10,11,19,28,25,26,21,22,20,23,24,27/E:(1,2)(4,5)(7,8)(9,10)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d9;s2d7;s3d4;s5d6;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s19;s19;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;/rC:.868,1.5138,0;0,1.0058,0;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.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;3.933,5.131,0;-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;4.242,6.0821,0;.868,2.0138,0;-.4337,1.2545,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.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	CHEMBL5194172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194172_p7.sdf