CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191722_p7 (2534056)

Formula C₂₁H₁₉F₆N₂O₂S

MW 477.45

InChIKey ROSCULFHCHAHOA-CJDPCXGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.08

logP 5.391

PSA 71.16

MR 108.008

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.7362

PM7_Total_Energy_ev -6763.8947

PM7_Electronic_Energy_ev -50534.85719

PM7_Dipole_Debye 12.33731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.72

PM7_LUMO_Energy_ev -4.218

PM7_COSMO_Area_square_ang 431.55

PM7_COSMO_Volue_cubic_ang 502.01

PM7_Electron_Affinity_ev 4.218

PM7_Ionization_Energy_ev 11.72

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -7.969

PM7_Electronigativity_ev 7.969

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 8.465070781125034

OPENEYE_Name 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-(1-naphthylmethyl)ammonium

SMILES c1ccc2c(c1)cccc2C[NH2+]CCNS(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCC[NH2+]Cc1cccc2c1cccc2

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/p+1/fC21H19F6N2O2S/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.8906,8.5083,0;.8445,8.5129,0;-.019,7.008,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-.0274,9.0131,0;-.8908,7.5083,0;.8531,7.5078,0;2.5985,2.5124,0;2.5932,4.5124,0;2.5905,5.5124,0;-.0315,10.0131,0;-1.7563,7.0072,0;2.5959,3.5124,0;2.5878,6.5124,0;2.2182,7.8774,0;1.2228,6.1427,0;-1.0315,10.009,0;.9685,10.0172,0;-.0356,11.0131,0;-1.2552,6.1418,0;-2.2573,7.8726,0;-2.6217,6.5062,0;1.7205,7.0101,0;-.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;-1.3243,8.7571,0;1.2761,8.7653,0;-.0191,6.508,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0932,4.5137,0;2.0932,4.5111,0;2.0905,5.5111,0;3.0905,5.5137,0;2.0959,3.5111,0;3.0202,6.7635,0;3.0959,3.5137,0;

Duplicates CHEMBL5191722_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p7.sdf

Formula	C₂₁H₁₉F₆N₂O₂S
MW	477.45
InChIKey	ROSCULFHCHAHOA-CJDPCXGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.08
logP	5.391
PSA	71.16
MR	108.008
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.7362
PM7_Total_Energy_ev	-6763.8947
PM7_Electronic_Energy_ev	-50534.85719
PM7_Dipole_Debye	12.33731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.72
PM7_LUMO_Energy_ev	-4.218
PM7_COSMO_Area_square_ang	431.55
PM7_COSMO_Volue_cubic_ang	502.01
PM7_Electron_Affinity_ev	4.218
PM7_Ionization_Energy_ev	11.72
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-7.969
PM7_Electronigativity_ev	7.969
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	8.465070781125034
OPENEYE_Name	2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-(1-naphthylmethyl)ammonium
SMILES	c1ccc2c(c1)cccc2C[NH2+]CCNS(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCC[NH2+]Cc1cccc2c1cccc2
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/p+1/fC21H19F6N2O2S/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.8906,8.5083,0;.8445,8.5129,0;-.019,7.008,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-.0274,9.0131,0;-.8908,7.5083,0;.8531,7.5078,0;2.5985,2.5124,0;2.5932,4.5124,0;2.5905,5.5124,0;-.0315,10.0131,0;-1.7563,7.0072,0;2.5959,3.5124,0;2.5878,6.5124,0;2.2182,7.8774,0;1.2228,6.1427,0;-1.0315,10.009,0;.9685,10.0172,0;-.0356,11.0131,0;-1.2552,6.1418,0;-2.2573,7.8726,0;-2.6217,6.5062,0;1.7205,7.0101,0;-.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;-1.3243,8.7571,0;1.2761,8.7653,0;-.0191,6.508,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0932,4.5137,0;2.0932,4.5111,0;2.0905,5.5111,0;3.0905,5.5137,0;2.0959,3.5111,0;3.0202,6.7635,0;3.0959,3.5137,0;
Duplicates	CHEMBL5191722_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191722_p7.sdf