CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109877_s0_p7 (10649)

Formula C₁₉H₂₀F₃N₂O₃S

MW 413.44

InChIKey DIQWXIJCKNFULQ-GGJGFSTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.6102

PSA 59.43

MR 106.81

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.40347

PM7_Total_Energy_ev -5428.45291

PM7_Electronic_Energy_ev -44113.77447

PM7_Dipole_Debye 9.5704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.041

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 357.04

PM7_COSMO_Volue_cubic_ang 445.27

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 12.041

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -8.0415

PM7_Electronigativity_ev 8.0415

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 8.084225809476184

OPENEYE_Name [(2~{S},5~{R},7~{R})-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaen-19-yl] trifluoromethanesulfonate

SMILES c1ccc2c(c1)Cc3cccc(c3N4C2C[NH+](CC4)C)OS(=O)(=O)C(F)(F)F

Canonical_SMILES C[N@@H+]1CCN2[C@@H](C1)c1ccccc1Cc1c2c(ccc1)OS(=O)(=O)C(F)(F)F

InChI 1/C19H19F3N2O3S/c1-23-9-10-24-16(12-23)15-7-3-2-5-13(15)11-14-6-4-8-17(18(14)24)27-28(25,26)19(20,21)22/h2-8,16H,9-12H2,1H3/p+1/fC19H20F3N2O3S/h23H/q+1

InChI_3D 1S/C19H19F3N2O3S/c1-23-9-10-24-16(12-23)15-7-3-2-5-13(15)11-14-6-4-8-17(18(14)24)27-28(25,26)19(20,21)22/h2-8,16H,9-12H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,6,5,7,15,14,13,16,8,10,9,17,12,11,19,25,26,27,21,20,22,23,24,28/E:(20,21,22)(25,26)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;d7s11;s8s10;;s14;;s9s16;;;s11s14s17;s15s16s18;;;s12;s19;s19;s19;s19d22d23s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;4.6939,1.7071,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;.4532,4.5137,0;6.9595,4.0373,0;3.1091,2.183,0;2.0986,3.9177,0;5.6993,4.6791,0;6.3176,2.7771,0;5.0575,3.4189,0;7.9105,4.3464,0;6.6503,4.9883,0;7.2686,3.0863,0;6.0085,3.7281,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;2.1843,4.4103,0;

Duplicates CHEMBL109877_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p7.sdf

Formula	C₁₉H₂₀F₃N₂O₃S
MW	413.44
InChIKey	DIQWXIJCKNFULQ-GGJGFSTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.6102
PSA	59.43
MR	106.81
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.40347
PM7_Total_Energy_ev	-5428.45291
PM7_Electronic_Energy_ev	-44113.77447
PM7_Dipole_Debye	9.5704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.041
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	357.04
PM7_COSMO_Volue_cubic_ang	445.27
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	12.041
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-8.0415
PM7_Electronigativity_ev	8.0415
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	8.084225809476184
OPENEYE_Name	[(2~{S},5~{R},7~{R})-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaen-19-yl] trifluoromethanesulfonate
SMILES	c1ccc2c(c1)Cc3cccc(c3N4C2C[NH+](CC4)C)OS(=O)(=O)C(F)(F)F
Canonical_SMILES	C[N@@H+]1CCN2[C@@H](C1)c1ccccc1Cc1c2c(ccc1)OS(=O)(=O)C(F)(F)F
InChI	1/C19H19F3N2O3S/c1-23-9-10-24-16(12-23)15-7-3-2-5-13(15)11-14-6-4-8-17(18(14)24)27-28(25,26)19(20,21)22/h2-8,16H,9-12H2,1H3/p+1/fC19H20F3N2O3S/h23H/q+1
InChI_3D	1S/C19H19F3N2O3S/c1-23-9-10-24-16(12-23)15-7-3-2-5-13(15)11-14-6-4-8-17(18(14)24)27-28(25,26)19(20,21)22/h2-8,16H,9-12H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,6,5,7,15,14,13,16,8,10,9,17,12,11,19,25,26,27,21,20,22,23,24,28/E:(20,21,22)(25,26)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;d7s11;s8s10;;s14;;s9s16;;;s11s14s17;s15s16s18;;;s12;s19;s19;s19;s19d22d23s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;4.6939,1.7071,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;.4532,4.5137,0;6.9595,4.0373,0;3.1091,2.183,0;2.0986,3.9177,0;5.6993,4.6791,0;6.3176,2.7771,0;5.0575,3.4189,0;7.9105,4.3464,0;6.6503,4.9883,0;7.2686,3.0863,0;6.0085,3.7281,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;2.1843,4.4103,0;
Duplicates	CHEMBL109877_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p7.sdf