CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109877_s0_p0 (10648)

Formula C₁₉H₁₉F₃N₂O₃S

MW 412.43

InChIKey DIQWXIJCKNFULQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.396

PSA 58.23

MR 105.847

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.4048

PM7_Total_Energy_ev -5420.97924

PM7_Electronic_Energy_ev -43307.7311

PM7_Dipole_Debye 4.17069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 358.82

PM7_COSMO_Volue_cubic_ang 444.21

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 7.102

PM7_Global_Hardness_ev 3.551

PM7_Global_Softness_ev 0.28161081385525205

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.88775

PM7_Electrophilicity_ev 2.9690881441847368

OPENEYE_Name [(2~{R},5~{R},7~{R})-5-methyl-2,5-diazatetracyclo[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(c3N4C2CN(CC4)C)OS(=O)(=O)C(F)(F)F

Canonical_SMILES CN1CCN2[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

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/t16-/m0/s1

AuxInfo 1/0/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)/CRV:28.6/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHH/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;/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;1.597,4.7828,0;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;1.1644,4.532,0;1.3462,5.2153,0;2.0295,5.0336,0;

Duplicates CHEMBL109877_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p0.sdf

Formula	C₁₉H₁₉F₃N₂O₃S
MW	412.43
InChIKey	DIQWXIJCKNFULQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.396
PSA	58.23
MR	105.847
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.4048
PM7_Total_Energy_ev	-5420.97924
PM7_Electronic_Energy_ev	-43307.7311
PM7_Dipole_Debye	4.17069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	358.82
PM7_COSMO_Volue_cubic_ang	444.21
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	7.102
PM7_Global_Hardness_ev	3.551
PM7_Global_Softness_ev	0.28161081385525205
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.88775
PM7_Electrophilicity_ev	2.9690881441847368
OPENEYE_Name	[(2~{R},5~{R},7~{R})-5-methyl-2,5-diazatetracyclo[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(c3N4C2CN(CC4)C)OS(=O)(=O)C(F)(F)F
Canonical_SMILES	CN1CCN2[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
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/t16-/m0/s1
AuxInfo	1/0/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)/CRV:28.6/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHH/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;/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;1.597,4.7828,0;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;1.1644,4.532,0;1.3462,5.2153,0;2.0295,5.0336,0;
Duplicates	CHEMBL109877_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109877_s0_p0.sdf