CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191550 (2533884)

Formula C₁₉H₁₅BrClF₃N₂O₃S

MW 523.76

InChIKey OGXJZCDFFBDSJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 6.44

PSA 74.86

MR 113.769

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.96605

PM7_Total_Energy_ev -5857.2046

PM7_Electronic_Energy_ev -46389.64815

PM7_Dipole_Debye 9.90476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 387.06

PM7_COSMO_Volue_cubic_ang 497.81

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.2889126693177584

OPENEYE_Name 5-bromo-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)indoline-6-sulfonamide

SMILES c1cc(c(cc1NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C4CC4)C(F)(F)F)Cl

Canonical_SMILES O=C(N1CCc2c1cc(c(c2)Br)S(=O)(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)C1CC1

InChI 1/C19H15BrClF3N2O3S/c20-14-7-11-5-6-26(18(27)10-1-2-10)16(11)9-17(14)30(28,29)25-12-3-4-15(21)13(8-12)19(22,23)24/h3-4,7-10,25H,1-2,5-6H2

InChI_3D 1S/C19H15BrClF3N2O3S/c20-14-7-11-5-6-26(18(27)10-1-2-10)16(11)9-17(14)30(28,29)25-12-3-4-15(21)13(8-12)19(22,23)24/h3-4,7-10,25H,1-2,5-6H2

AuxInfo 1/0/N:15,16,1,2,14,17,3,4,5,18,6,9,7,12,11,8,10,13,19,30,29,25,26,27,21,20,22,23,24,28/E:(1,2)(22,23,24)(28,29)/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOFFFSClBrHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5s6;s1d4;s5;s2d7;s3d10;;s6;;s15;s14;s13s15s16;s7;s8s13s17;s9;d13;;;s19;s19;s19;s10s21d23d24;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:-2.6091,4.2456,0;-2.6121,5.2508,0;.868,-.4978,0;-.8741,4.2507,0;.868,1.5138,0;1.736,-.0012,0;-.8771,5.2559,0;1.736,1.0058,0;-1.7402,3.7507,0;0,1.0058,0;-1.7461,5.7611,0;;3.0028,2.268,0;2.6938,-.3125,0;3.9467,3.4772,0;4.8298,3.008,0;3.2858,.5023,0;3.9809,2.4759,0;-.0111,5.7559,0;2.6938,1.3169,0;-1.735,2.0007,0;2.3337,3.0111,0;-1.3649,.6357,0;-.3701,2.3707,0;-.5111,6.622,0;.4889,4.8899,0;.8549,6.2559,0;-.8675,1.5032,0;-1.7491,6.7611,0;-.8653,-.5013,0;-3.041,3.9937,0;-3.0466,5.4982,0;.8677,-.9978,0;-.4408,4.0014,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;4.1012,3.9527,0;3.4516,3.5469,0;5.1648,2.6368,0;5.1374,3.4023,0;3.6573,.8369,0;3.6574,.1677,0;4.1686,2.0124,0;-2.1673,1.7494,0;

Duplicates CHEMBL5191550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191550.sdf

Formula	C₁₉H₁₅BrClF₃N₂O₃S
MW	523.76
InChIKey	OGXJZCDFFBDSJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	6.44
PSA	74.86
MR	113.769
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.96605
PM7_Total_Energy_ev	-5857.2046
PM7_Electronic_Energy_ev	-46389.64815
PM7_Dipole_Debye	9.90476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	387.06
PM7_COSMO_Volue_cubic_ang	497.81
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.2889126693177584
OPENEYE_Name	5-bromo-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)indoline-6-sulfonamide
SMILES	c1cc(c(cc1NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C4CC4)C(F)(F)F)Cl
Canonical_SMILES	O=C(N1CCc2c1cc(c(c2)Br)S(=O)(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)C1CC1
InChI	1/C19H15BrClF3N2O3S/c20-14-7-11-5-6-26(18(27)10-1-2-10)16(11)9-17(14)30(28,29)25-12-3-4-15(21)13(8-12)19(22,23)24/h3-4,7-10,25H,1-2,5-6H2
InChI_3D	1S/C19H15BrClF3N2O3S/c20-14-7-11-5-6-26(18(27)10-1-2-10)16(11)9-17(14)30(28,29)25-12-3-4-15(21)13(8-12)19(22,23)24/h3-4,7-10,25H,1-2,5-6H2
AuxInfo	1/0/N:15,16,1,2,14,17,3,4,5,18,6,9,7,12,11,8,10,13,19,30,29,25,26,27,21,20,22,23,24,28/E:(1,2)(22,23,24)(28,29)/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOFFFSClBrHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5s6;s1d4;s5;s2d7;s3d10;;s6;;s15;s14;s13s15s16;s7;s8s13s17;s9;d13;;;s19;s19;s19;s10s21d23d24;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:-2.6091,4.2456,0;-2.6121,5.2508,0;.868,-.4978,0;-.8741,4.2507,0;.868,1.5138,0;1.736,-.0012,0;-.8771,5.2559,0;1.736,1.0058,0;-1.7402,3.7507,0;0,1.0058,0;-1.7461,5.7611,0;;3.0028,2.268,0;2.6938,-.3125,0;3.9467,3.4772,0;4.8298,3.008,0;3.2858,.5023,0;3.9809,2.4759,0;-.0111,5.7559,0;2.6938,1.3169,0;-1.735,2.0007,0;2.3337,3.0111,0;-1.3649,.6357,0;-.3701,2.3707,0;-.5111,6.622,0;.4889,4.8899,0;.8549,6.2559,0;-.8675,1.5032,0;-1.7491,6.7611,0;-.8653,-.5013,0;-3.041,3.9937,0;-3.0466,5.4982,0;.8677,-.9978,0;-.4408,4.0014,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;4.1012,3.9527,0;3.4516,3.5469,0;5.1648,2.6368,0;5.1374,3.4023,0;3.6573,.8369,0;3.6574,.1677,0;4.1686,2.0124,0;-2.1673,1.7494,0;
Duplicates	CHEMBL5191550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191550.sdf