CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107299 (7780)

Formula C₁₉H₁₇F₉N₅O₅PS

MW 629.41

InChIKey JLLKIKNZRSGQFW-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 6.3645

PSA 158.72

MR 119.38

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -603.34168

PM7_Total_Energy_ev -9515.71105

PM7_Electronic_Energy_ev -81205.89261

PM7_Dipole_Debye 4.31348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 443.33

PM7_COSMO_Volue_cubic_ang 614.34

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.390251821616516

OPENEYE_Name 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]sulfanyl-purin-2-amine

SMILES c1cc(ccc1OC(F)(F)F)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES Nc1nc(Sc2ccc(cc2)OC(F)(F)F)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2

InChI 1/C19H17F9N5O5PS/c20-17(21,22)7-36-39(34,37-8-18(23,24)25)10-35-6-5-33-9-30-13-14(33)31-16(29)32-15(13)40-12-3-1-11(2-4-12)38-19(26,27)28/h1-4,9H,5-8,10H2,(H2,29,31,32)/f/h29H2

InChI_3D 1S/C19H17F9N5O5PS/c20-17(21,22)7-36-39(34,37-8-18(23,24)25)10-35-6-5-33-9-30-13-14(33)31-16(29)32-15(13)40-12-3-1-11(2-4-12)38-19(26,27)28/h1-4,9H,5-8,10H2,(H2,29,31,32)

AuxInfo 1/1/N:1,2,3,4,12,13,14,15,5,16,7,8,6,9,10,11,17,18,19,30,31,32,33,34,35,36,37,38,24,20,21,22,23,25,27,28,29,26,39,40/E:(1,2)(3,4)(7,8)(17,18)(20,21,22,23,24,25)(26,27,28)(36,37)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFFFFPSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;;;;s14;s15;;d5s6;s9d11;d10s11;s5s9s12;s11;;s7s19;s13s16;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16d25s28s29;s8s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s24;s24;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.4437,-3.7284,0;1.4685,-7.1996,0;3.9886,-8.4838,0;3.0617,-5.6306,0;.5174,-7.5086,0;4.2976,-9.4349,0;-4.1226,4.3802,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.3217,-6.2727,0;-4.1226,3.3802,0;2.7527,-4.6795,0;2.4196,-6.8906,0;3.6796,-7.5327,0;.8264,-8.4596,0;.2085,-6.5575,0;-.4336,-7.8175,0;5.2486,-9.1259,0;3.3465,-9.7438,0;4.6065,-10.3859,0;-3.1226,4.3802,0;-5.1226,4.3802,0;-4.1226,5.3802,0;3.3707,-6.5817,0;0,1,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.314,-6.7241,0;1.623,-7.6751,0;3.5131,-8.6383,0;4.4641,-8.3293,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL107299

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107299.sdf

Formula	C₁₉H₁₇F₉N₅O₅PS
MW	629.41
InChIKey	JLLKIKNZRSGQFW-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	6.3645
PSA	158.72
MR	119.38
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-603.34168
PM7_Total_Energy_ev	-9515.71105
PM7_Electronic_Energy_ev	-81205.89261
PM7_Dipole_Debye	4.31348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	443.33
PM7_COSMO_Volue_cubic_ang	614.34
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.390251821616516
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]sulfanyl-purin-2-amine
SMILES	c1cc(ccc1OC(F)(F)F)Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	Nc1nc(Sc2ccc(cc2)OC(F)(F)F)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2
InChI	1/C19H17F9N5O5PS/c20-17(21,22)7-36-39(34,37-8-18(23,24)25)10-35-6-5-33-9-30-13-14(33)31-16(29)32-15(13)40-12-3-1-11(2-4-12)38-19(26,27)28/h1-4,9H,5-8,10H2,(H2,29,31,32)/f/h29H2
InChI_3D	1S/C19H17F9N5O5PS/c20-17(21,22)7-36-39(34,37-8-18(23,24)25)10-35-6-5-33-9-30-13-14(33)31-16(29)32-15(13)40-12-3-1-11(2-4-12)38-19(26,27)28/h1-4,9H,5-8,10H2,(H2,29,31,32)
AuxInfo	1/1/N:1,2,3,4,12,13,14,15,5,16,7,8,6,9,10,11,17,18,19,30,31,32,33,34,35,36,37,38,24,20,21,22,23,25,27,28,29,26,39,40/E:(1,2)(3,4)(7,8)(17,18)(20,21,22,23,24,25)(26,27,28)(36,37)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFFFFPSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;;;;s14;s15;;d5s6;s9d11;d10s11;s5s9s12;s11;;s7s19;s13s16;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16d25s28s29;s8s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s24;s24;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.4437,-3.7284,0;1.4685,-7.1996,0;3.9886,-8.4838,0;3.0617,-5.6306,0;.5174,-7.5086,0;4.2976,-9.4349,0;-4.1226,4.3802,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.3217,-6.2727,0;-4.1226,3.3802,0;2.7527,-4.6795,0;2.4196,-6.8906,0;3.6796,-7.5327,0;.8264,-8.4596,0;.2085,-6.5575,0;-.4336,-7.8175,0;5.2486,-9.1259,0;3.3465,-9.7438,0;4.6065,-10.3859,0;-3.1226,4.3802,0;-5.1226,4.3802,0;-4.1226,5.3802,0;3.3707,-6.5817,0;0,1,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.314,-6.7241,0;1.623,-7.6751,0;3.5131,-8.6383,0;4.4641,-8.3293,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL107299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107299.sdf