CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197660_p7 (2540550)

Formula C₂₀H₂₂F₂N₃O₂S

MW 406.47

InChIKey KEKUZOBQCLSBKE-CQMCRISZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

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 3.16

logP 5.2227

PSA 67.3

MR 113.363

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.36048

PM7_Total_Energy_ev -5003.47319

PM7_Electronic_Energy_ev -40771.66242

PM7_Dipole_Debye 24.58377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 378.86

PM7_COSMO_Volue_cubic_ang 455.92

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -7.5515

PM7_Electronigativity_ev 7.5515

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 7.522114793562855

OPENEYE_Name 3-(difluoromethyl)-4-piperazin-4-ium-1-yl-1-(p-tolylsulfonyl)indole

SMILES c1cc2c(c(cn2S(=O)(=O)c3ccc(cc3)C)C(F)F)c(c1)N4CC[NH2+]CC4

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C(F)F

InChI 1/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3/p+1/fC20H22F2N3O2S/h23H/q+1

InChI_3D 1S/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3/p+1

AuxInfo 1/1/N:19,1,5,4,2,3,6,7,15,16,17,18,8,10,14,11,13,12,9,20,26,27,22,23,21,24,25,28/E:(5,6)(7,8)(9,10)(11,12)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;d8s9;s4d9;d5s9;s6d7;;;s15;s16;s10;s11;s8s12;s15s16;s13s17s18;;;s20;s20;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;4.242,6.0821,0;3.0028,-1.2636,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4327,-.2506,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.226,-3.6634,0;1.9063,-4.2202,0;-.1742,-4.2191,0;-.4933,-3.662,0;1.9046,-2.2758,0;2.2267,-2.8325,0;-.4931,-2.8311,0;-.1705,-2.2747,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;

Duplicates CHEMBL5197660_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p7.sdf

Formula	C₂₀H₂₂F₂N₃O₂S
MW	406.47
InChIKey	KEKUZOBQCLSBKE-CQMCRISZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
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	3.16
logP	5.2227
PSA	67.3
MR	113.363
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.36048
PM7_Total_Energy_ev	-5003.47319
PM7_Electronic_Energy_ev	-40771.66242
PM7_Dipole_Debye	24.58377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	378.86
PM7_COSMO_Volue_cubic_ang	455.92
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-7.5515
PM7_Electronigativity_ev	7.5515
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	7.522114793562855
OPENEYE_Name	3-(difluoromethyl)-4-piperazin-4-ium-1-yl-1-(p-tolylsulfonyl)indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3ccc(cc3)C)C(F)F)c(c1)N4CC[NH2+]CC4
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C(F)F
InChI	1/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3/p+1/fC20H22F2N3O2S/h23H/q+1
InChI_3D	1S/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3/p+1
AuxInfo	1/1/N:19,1,5,4,2,3,6,7,15,16,17,18,8,10,14,11,13,12,9,20,26,27,22,23,21,24,25,28/E:(5,6)(7,8)(9,10)(11,12)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;d8s9;s4d9;d5s9;s6d7;;;s15;s16;s10;s11;s8s12;s15s16;s13s17s18;;;s20;s20;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;4.242,6.0821,0;3.0028,-1.2636,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4327,-.2506,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.226,-3.6634,0;1.9063,-4.2202,0;-.1742,-4.2191,0;-.4933,-3.662,0;1.9046,-2.2758,0;2.2267,-2.8325,0;-.4931,-2.8311,0;-.1705,-2.2747,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;
Duplicates	CHEMBL5197660_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p7.sdf