CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187660_p7 (2529583)

Formula C₁₈H₁₈BrF₆N₂O₂S

MW 520.32

InChIKey BRIBXIJOZFPTAZ-XQKOEGFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.32

logP 5.3904

PSA 71.16

MR 103.009

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.77777

PM7_Total_Energy_ev -6604.25334

PM7_Electronic_Energy_ev -51616.44411

PM7_Dipole_Debye 17.06504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.573

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 368.64

PM7_COSMO_Volue_cubic_ang 509.11

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 12.573

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -8.446

PM7_Electronigativity_ev 8.446

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 8.64246619820693

OPENEYE_Name 3-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]propyl-[(4-bromophenyl)methyl]ammonium

SMILES c1cc(ccc1C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Br

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C18H17BrF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2/p+1/fC18H18BrF6N2O2S/h26H/q+1

InChI_3D 1S/C18H17BrF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2/p+1

AuxInfo 1/1/N:14,1,2,3,4,15,16,5,6,7,13,8,9,10,12,11,17,18,30,23,24,25,26,27,28,19,20,21,22,29/E:(2,3)(4,5)(9,10)(13,14)(17,18)(20,21,22,23,24,25)(28,29)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s8;;s14;s14;s9;s10;s13s15;s16;;;s17;s17;s17;s18;s18;s18;s11s20d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-8.0052,0;1.738,-8.0051,0;2.6055,-6.5026,0;;2.6085,-8.5077,0;3.476,-7.0052,0;1.7321,-7,0;0,2.0104,0;0,-1,0;0,-4,0;0,-3,0;0,-5,0;2.61,-9.5077,0;4.3428,-6.5064,0;0,-2,0;0,-6,0;.366,-7.366,0;1.366,-5.634,0;3.61,-9.5063,0;1.61,-9.5092,0;2.6114,-10.5077,0;3.844,-5.6397,0;4.8415,-7.3732,0;5.2095,-6.0077,0;.866,-6.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-8.2552,0;1.3057,-8.2564,0;2.607,-6.0026,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;.5,-5,0;-.5,-5,0;.5,-2,0;-.433,-6.25,0;-.5,-2,0;

Duplicates CHEMBL5187660_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187660_p7.sdf

Formula	C₁₈H₁₈BrF₆N₂O₂S
MW	520.32
InChIKey	BRIBXIJOZFPTAZ-XQKOEGFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.32
logP	5.3904
PSA	71.16
MR	103.009
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.77777
PM7_Total_Energy_ev	-6604.25334
PM7_Electronic_Energy_ev	-51616.44411
PM7_Dipole_Debye	17.06504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.573
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	368.64
PM7_COSMO_Volue_cubic_ang	509.11
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	12.573
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-8.446
PM7_Electronigativity_ev	8.446
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	8.64246619820693
OPENEYE_Name	3-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]propyl-[(4-bromophenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Br
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C18H17BrF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2/p+1/fC18H18BrF6N2O2S/h26H/q+1
InChI_3D	1S/C18H17BrF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2/p+1
AuxInfo	1/1/N:14,1,2,3,4,15,16,5,6,7,13,8,9,10,12,11,17,18,30,23,24,25,26,27,28,19,20,21,22,29/E:(2,3)(4,5)(9,10)(13,14)(17,18)(20,21,22,23,24,25)(28,29)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s8;;s14;s14;s9;s10;s13s15;s16;;;s17;s17;s17;s18;s18;s18;s11s20d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-8.0052,0;1.738,-8.0051,0;2.6055,-6.5026,0;;2.6085,-8.5077,0;3.476,-7.0052,0;1.7321,-7,0;0,2.0104,0;0,-1,0;0,-4,0;0,-3,0;0,-5,0;2.61,-9.5077,0;4.3428,-6.5064,0;0,-2,0;0,-6,0;.366,-7.366,0;1.366,-5.634,0;3.61,-9.5063,0;1.61,-9.5092,0;2.6114,-10.5077,0;3.844,-5.6397,0;4.8415,-7.3732,0;5.2095,-6.0077,0;.866,-6.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-8.2552,0;1.3057,-8.2564,0;2.607,-6.0026,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;.5,-5,0;-.5,-5,0;.5,-2,0;-.433,-6.25,0;-.5,-2,0;
Duplicates	CHEMBL5187660_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187660_p7.sdf