CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191722_p0 (2534055)

Formula C₂₁H₁₈F₆N₂O₂S

MW 476.44

InChIKey ROSCULFHCHAHOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 6.8081

PSA 66.58

MR 106.75

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.87014

PM7_Total_Energy_ev -6756.51642

PM7_Electronic_Energy_ev -48019.68837

PM7_Dipole_Debye 2.58414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 443.3

PM7_COSMO_Volue_cubic_ang 503.05

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 3.797591658412339

OPENEYE_Name ~{N}-[2-(1-naphthylmethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

SMILES c1ccc2c(c1)cccc2CNCCNS(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCCNCc1cccc2c1cccc2)(F)F

InChI 1/C21H18F6N2O2S/c22-20(23,24)16-10-17(21(25,26)27)12-18(11-16)32(30,31)29-9-8-28-13-15-6-3-5-14-4-1-2-7-19(14)15/h1-7,10-12,28-29H,8-9,13H2

InChI_3D 1S/C21H18F6N2O2S/c22-20(23,24)16-10-17(21(25,26)27)12-18(11-16)32(30,31)29-9-8-28-13-15-6-3-5-14-4-1-2-7-19(14)15/h1-7,10-12,28-29H,8-9,13H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,18,19,8,9,10,17,11,13,14,15,16,12,20,21,26,27,28,29,30,31,22,23,24,25,32/E:(11,12)(16,17)(20,21)(22,23,24,25,26,27)(30,31)/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;s13;;s18;s14;s15;s17s18;s19;;;s20;s20;s20;s21;s21;s21;s16s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.474,2.991,0;-2.6103,4.4959,0;-1.7388,2.9957,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-3.4795,3.991,0;-2.608,2.4908,0;-1.7356,4.0008,0;2.5985,2.5124,0;1.7285,4.0101,0;.8611,4.5078,0;-4.3476,4.4874,0;-2.6068,1.4908,0;2.5959,3.5124,0;-.0062,5.0054,0;-1.3732,5.3678,0;-.3686,3.6384,0;-4.844,3.6193,0;-3.8512,5.3555,0;-5.2157,4.9838,0;-1.6068,1.492,0;-3.6068,1.4895,0;-2.6056,.4908,0;-.8709,4.5031,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-3.9063,2.7398,0;-2.6132,4.9959,0;-1.3059,2.7456,0;2.0985,2.5111,0;3.0985,2.5137,0;1.9773,4.4438,0;1.4797,3.5764,0;.6123,4.0741,0;1.11,4.9414,0;3.0282,3.7635,0;-.0076,5.5054,0;

Duplicates CHEMBL5191722_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p0.sdf

Formula	C₂₁H₁₈F₆N₂O₂S
MW	476.44
InChIKey	ROSCULFHCHAHOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	6.8081
PSA	66.58
MR	106.75
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.87014
PM7_Total_Energy_ev	-6756.51642
PM7_Electronic_Energy_ev	-48019.68837
PM7_Dipole_Debye	2.58414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	443.3
PM7_COSMO_Volue_cubic_ang	503.05
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	3.797591658412339
OPENEYE_Name	~{N}-[2-(1-naphthylmethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1ccc2c(c1)cccc2CNCCNS(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCCNCc1cccc2c1cccc2)(F)F
InChI	1/C21H18F6N2O2S/c22-20(23,24)16-10-17(21(25,26)27)12-18(11-16)32(30,31)29-9-8-28-13-15-6-3-5-14-4-1-2-7-19(14)15/h1-7,10-12,28-29H,8-9,13H2
InChI_3D	1S/C21H18F6N2O2S/c22-20(23,24)16-10-17(21(25,26)27)12-18(11-16)32(30,31)29-9-8-28-13-15-6-3-5-14-4-1-2-7-19(14)15/h1-7,10-12,28-29H,8-9,13H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,18,19,8,9,10,17,11,13,14,15,16,12,20,21,26,27,28,29,30,31,22,23,24,25,32/E:(11,12)(16,17)(20,21)(22,23,24,25,26,27)(30,31)/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s6;d5s11;d7s12;d8s9;s8d10;d9s10;s13;;s18;s14;s15;s17s18;s19;;;s20;s20;s20;s21;s21;s21;s16s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.474,2.991,0;-2.6103,4.4959,0;-1.7388,2.9957,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-3.4795,3.991,0;-2.608,2.4908,0;-1.7356,4.0008,0;2.5985,2.5124,0;1.7285,4.0101,0;.8611,4.5078,0;-4.3476,4.4874,0;-2.6068,1.4908,0;2.5959,3.5124,0;-.0062,5.0054,0;-1.3732,5.3678,0;-.3686,3.6384,0;-4.844,3.6193,0;-3.8512,5.3555,0;-5.2157,4.9838,0;-1.6068,1.492,0;-3.6068,1.4895,0;-2.6056,.4908,0;-.8709,4.5031,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-3.9063,2.7398,0;-2.6132,4.9959,0;-1.3059,2.7456,0;2.0985,2.5111,0;3.0985,2.5137,0;1.9773,4.4438,0;1.4797,3.5764,0;.6123,4.0741,0;1.11,4.9414,0;3.0282,3.7635,0;-.0076,5.5054,0;
Duplicates	CHEMBL5191722_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p0.sdf