CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198847_p7 (2541792)

Formula C₁₉H₁₉BrF₂N₃O₂S

MW 471.34

InChIKey UHHZUOXKOCAANR-QLGSTEFLNA-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 3.66

logP 5.6768

PSA 67.3

MR 116.097

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.30277

PM7_Total_Energy_ev -5062.01641

PM7_Electronic_Energy_ev -41085.26724

PM7_Dipole_Debye 25.4091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.364

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 369.59

PM7_COSMO_Volue_cubic_ang 464.56

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 11.364

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -7.5615

PM7_Electronigativity_ev 7.5615

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 7.518248816568048

OPENEYE_Name 1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperazin-4-ium-1-yl-indole

SMILES c1ccc(c(c1)S(=O)(=O)n2cc(c3c2cccc3N4CC[NH2+]CC4)C(F)F)Br

Canonical_SMILES FC(c1cn(c2c1c(ccc2)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1Br)F

InChI 1/C19H18BrF2N3O2S/c20-14-4-1-2-7-17(14)28(26,27)25-12-13(19(21)22)18-15(5-3-6-16(18)25)24-10-8-23-9-11-24/h1-7,12,19,23H,8-11H2/p+1/fC19H19BrF2N3O2S/h23H/q+1

InChI_3D 1S/C19H18BrF2N3O2S/c20-14-4-1-2-7-17(14)28(26,27)25-12-13(19(21)22)18-15(5-3-6-16(18)25)24-10-8-23-9-11-24/h1-7,12,19,23H,8-11H2/p+1

AuxInfo 1/1/N:2,1,3,7,5,4,6,15,16,17,18,8,10,14,12,11,13,9,19,28,25,26,21,22,20,23,24,27/E:(8,9)(10,11)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFSBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;d8s9;s4d9;d5s9;d6;d7s13;;;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:2.946,4.9151,0;3.9229,5.1288,0;0,1.0058,0;.868,1.5138,0;;2.637,3.964,0;4.5977,4.3838,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;4.2956,3.4251,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;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;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.1481,3.8593,0;5.0862,4.4906,0;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;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;

Duplicates CHEMBL5198847_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p7.sdf

Formula	C₁₉H₁₉BrF₂N₃O₂S
MW	471.34
InChIKey	UHHZUOXKOCAANR-QLGSTEFLNA-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	3.66
logP	5.6768
PSA	67.3
MR	116.097
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.30277
PM7_Total_Energy_ev	-5062.01641
PM7_Electronic_Energy_ev	-41085.26724
PM7_Dipole_Debye	25.4091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.364
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	369.59
PM7_COSMO_Volue_cubic_ang	464.56
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	11.364
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-7.5615
PM7_Electronigativity_ev	7.5615
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	7.518248816568048
OPENEYE_Name	1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperazin-4-ium-1-yl-indole
SMILES	c1ccc(c(c1)S(=O)(=O)n2cc(c3c2cccc3N4CC[NH2+]CC4)C(F)F)Br
Canonical_SMILES	FC(c1cn(c2c1c(ccc2)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1Br)F
InChI	1/C19H18BrF2N3O2S/c20-14-4-1-2-7-17(14)28(26,27)25-12-13(19(21)22)18-15(5-3-6-16(18)25)24-10-8-23-9-11-24/h1-7,12,19,23H,8-11H2/p+1/fC19H19BrF2N3O2S/h23H/q+1
InChI_3D	1S/C19H18BrF2N3O2S/c20-14-4-1-2-7-17(14)28(26,27)25-12-13(19(21)22)18-15(5-3-6-16(18)25)24-10-8-23-9-11-24/h1-7,12,19,23H,8-11H2/p+1
AuxInfo	1/1/N:2,1,3,7,5,4,6,15,16,17,18,8,10,14,12,11,13,9,19,28,25,26,21,22,20,23,24,27/E:(8,9)(10,11)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFSBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;d8s9;s4d9;d5s9;d6;d7s13;;;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:2.946,4.9151,0;3.9229,5.1288,0;0,1.0058,0;.868,1.5138,0;;2.637,3.964,0;4.5977,4.3838,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;4.2956,3.4251,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;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;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.1481,3.8593,0;5.0862,4.4906,0;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;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;
Duplicates	CHEMBL5198847_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p7.sdf