CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197845_p0 (2540744)

Formula C₂₁H₂₃BrF₆N₂O₂S

MW 561.39

InChIKey KLFCUQGCWRTJPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 9

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 2

XLogP3 0

XLogP 6.8

logP 7.9778

PSA 66.58

MR 116.172

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.41476

PM7_Total_Energy_ev -7046.83159

PM7_Electronic_Energy_ev -59277.2563

PM7_Dipole_Debye 6.81861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 412.7

PM7_COSMO_Volue_cubic_ang 571.14

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.6538971484821543

OPENEYE_Name ~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

SMILES c1cc(ccc1CNCCCCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Br

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H23BrF6N2O2S/c22-18-7-5-15(6-8-18)14-29-9-3-1-2-4-10-30-33(31,32)19-12-16(20(23,24)25)11-17(13-19)21(26,27)28/h5-8,11-13,29-30H,1-4,9-10,14H2

InChI_3D 1S/C21H23BrF6N2O2S/c22-18-7-5-15(6-8-18)14-29-9-3-1-2-4-10-30-33(31,32)19-12-16(20(23,24)25)11-17(13-19)21(26,27)28/h5-8,11-13,29-30H,1-4,9-10,14H2

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,18,19,5,6,7,13,8,9,10,12,11,20,21,33,26,27,28,29,30,31,22,23,24,25,32/E:(5,6)(7,8)(12,13)(16,17)(20,21)(23,24,25,26,27,28)(31,32)/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s8;;s14;s14;s15;s16;s17;s9;s10;s13s18;s19;;;s20;s20;s20;s21;s21;s21;s11s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.5353,-3.4948,0;8.6677,-4.9974,0;7.8002,-3.4949,0;;9.5382,-4.4948,0;8.6707,-2.9923,0;7.7942,-4.5,0;0,2.0104,0;0,-1,0;2.5981,-3.5,0;3.4641,-4,0;1.7321,-3,0;4.3301,-4.5,0;.866,-2.5,0;5.1962,-5,0;10.4049,-4.9936,0;8.6721,-1.9923,0;0,-2,0;6.0622,-5.5,0;7.4282,-5.866,0;6.4282,-4.134,0;10.9037,-4.1268,0;9.9062,-5.8603,0;11.2717,-5.4923,0;7.6721,-1.9908,0;9.6721,-1.9937,0;8.6736,-.9923,0;6.9282,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9683,-3.2448,0;8.6691,-5.4974,0;7.3679,-3.2436,0;.5,-1,0;-.5,-1,0;2.3481,-3.933,0;2.8481,-3.067,0;3.7141,-3.567,0;3.2141,-4.433,0;1.4821,-3.433,0;1.9821,-2.567,0;4.5801,-4.067,0;4.0801,-4.933,0;.616,-2.933,0;1.116,-2.067,0;5.4462,-4.567,0;4.9462,-5.433,0;-.433,-2.25,0;6.0622,-6,0;

Duplicates CHEMBL5197845_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p0.sdf

Formula	C₂₁H₂₃BrF₆N₂O₂S
MW	561.39
InChIKey	KLFCUQGCWRTJPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	9
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	2
XLogP3	0
XLogP	6.8
logP	7.9778
PSA	66.58
MR	116.172
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.41476
PM7_Total_Energy_ev	-7046.83159
PM7_Electronic_Energy_ev	-59277.2563
PM7_Dipole_Debye	6.81861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	412.7
PM7_COSMO_Volue_cubic_ang	571.14
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.6538971484821543
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(ccc1CNCCCCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Br
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H23BrF6N2O2S/c22-18-7-5-15(6-8-18)14-29-9-3-1-2-4-10-30-33(31,32)19-12-16(20(23,24)25)11-17(13-19)21(26,27)28/h5-8,11-13,29-30H,1-4,9-10,14H2
InChI_3D	1S/C21H23BrF6N2O2S/c22-18-7-5-15(6-8-18)14-29-9-3-1-2-4-10-30-33(31,32)19-12-16(20(23,24)25)11-17(13-19)21(26,27)28/h5-8,11-13,29-30H,1-4,9-10,14H2
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,18,19,5,6,7,13,8,9,10,12,11,20,21,33,26,27,28,29,30,31,22,23,24,25,32/E:(5,6)(7,8)(12,13)(16,17)(20,21)(23,24,25,26,27,28)(31,32)/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s8;;s14;s14;s15;s16;s17;s9;s10;s13s18;s19;;;s20;s20;s20;s21;s21;s21;s11s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.5353,-3.4948,0;8.6677,-4.9974,0;7.8002,-3.4949,0;;9.5382,-4.4948,0;8.6707,-2.9923,0;7.7942,-4.5,0;0,2.0104,0;0,-1,0;2.5981,-3.5,0;3.4641,-4,0;1.7321,-3,0;4.3301,-4.5,0;.866,-2.5,0;5.1962,-5,0;10.4049,-4.9936,0;8.6721,-1.9923,0;0,-2,0;6.0622,-5.5,0;7.4282,-5.866,0;6.4282,-4.134,0;10.9037,-4.1268,0;9.9062,-5.8603,0;11.2717,-5.4923,0;7.6721,-1.9908,0;9.6721,-1.9937,0;8.6736,-.9923,0;6.9282,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9683,-3.2448,0;8.6691,-5.4974,0;7.3679,-3.2436,0;.5,-1,0;-.5,-1,0;2.3481,-3.933,0;2.8481,-3.067,0;3.7141,-3.567,0;3.2141,-4.433,0;1.4821,-3.433,0;1.9821,-2.567,0;4.5801,-4.067,0;4.0801,-4.933,0;.616,-2.933,0;1.116,-2.067,0;5.4462,-4.567,0;4.9462,-5.433,0;-.433,-2.25,0;6.0622,-6,0;
Duplicates	CHEMBL5197845_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p0.sdf