CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107215_t0 (7679)

Formula C₁₈H₁₇F₆N₆O₆PS

MW 590.4

InChIKey DDWPGCGBYCNLQN-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.75

logP 5.7887

PSA 199.15

MR 119.938

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.36316

PM7_Total_Energy_ev -8474.09466

PM7_Electronic_Energy_ev -72185.83195

PM7_Dipole_Debye 5.87051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 435.91

PM7_COSMO_Volue_cubic_ang 587.15

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.474148966858983

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

SMILES c1cc(ccc1[N+](=O)[O-])Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES Nc1nc(Sc2ccc(cc2)[N](=O)O)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2

InChI 1/C18H17F6N6O6PS/c19-17(20,21)7-35-37(33,36-8-18(22,23)24)10-34-6-5-29-9-26-13-14(29)27-16(25)28-15(13)38-12-3-1-11(2-4-12)30(31)32/h1-4,9H,5-8,10H2,(H2,25,27,28)/f/h25H2

InChI_3D 1S/C18H18F6N6O6PS/c19-17(20,21)7-35-37(33,36-8-18(22,23)24)10-34-6-5-29-9-26-13-14(29)27-16(25)28-15(13)38-12-3-1-11(2-4-12)30(31)32/h1-4,9H,5-8,10H2,(H,31,32)(H2,25,27,28)

AuxInfo 1/1/N:1,2,3,4,12,13,14,15,5,16,7,8,6,9,10,11,17,18,31,32,33,34,35,36,23,19,20,21,22,24,25,26,27,28,29,30,37,38/E:(1,2)(3,4)(7,8)(17,18)(19,20,21,22,23,24)(31,32)(35,36)/F:m/E:m/CRV:30.5/rA:55nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOFFFFFFPSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;;;;s14;s15;d5s6;s9d11;d10s11;s5s9s12;s11;s7;s24;d24;;s13s16;s14;s15;s17;s17;s17;s18;s18;s18;s16d27s29s30;s8s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;/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;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-3.4731,3.0052,0;-3.4731,4.0052,0;-4.3391,2.5052,0;4.3217,-6.2727,0;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;3.3707,-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 CHEMBL107215_t0;CHEMBL107215_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107215_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107215_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107215_t0.sdf

Formula	C₁₈H₁₇F₆N₆O₆PS
MW	590.4
InChIKey	DDWPGCGBYCNLQN-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.75
logP	5.7887
PSA	199.15
MR	119.938
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.36316
PM7_Total_Energy_ev	-8474.09466
PM7_Electronic_Energy_ev	-72185.83195
PM7_Dipole_Debye	5.87051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	435.91
PM7_COSMO_Volue_cubic_ang	587.15
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.474148966858983
OPENEYE_Name	9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-nitrophenyl)sulfanyl-purin-2-amine
SMILES	c1cc(ccc1[N+](=O)[O-])Sc2c3c(nc(n2)N)n(cn3)CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	Nc1nc(Sc2ccc(cc2)[N](=O)O)c2c(n1)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cn2
InChI	1/C18H17F6N6O6PS/c19-17(20,21)7-35-37(33,36-8-18(22,23)24)10-34-6-5-29-9-26-13-14(29)27-16(25)28-15(13)38-12-3-1-11(2-4-12)30(31)32/h1-4,9H,5-8,10H2,(H2,25,27,28)/f/h25H2
InChI_3D	1S/C18H18F6N6O6PS/c19-17(20,21)7-35-37(33,36-8-18(22,23)24)10-34-6-5-29-9-26-13-14(29)27-16(25)28-15(13)38-12-3-1-11(2-4-12)30(31)32/h1-4,9H,5-8,10H2,(H,31,32)(H2,25,27,28)
AuxInfo	1/1/N:1,2,3,4,12,13,14,15,5,16,7,8,6,9,10,11,17,18,31,32,33,34,35,36,23,19,20,21,22,24,25,26,27,28,29,30,37,38/E:(1,2)(3,4)(7,8)(17,18)(19,20,21,22,23,24)(31,32)(35,36)/F:m/E:m/CRV:30.5/rA:55nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOFFFFFFPSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;;;;s14;s15;d5s6;s9d11;d10s11;s5s9s12;s11;s7;s24;d24;;s13s16;s14;s15;s17;s17;s17;s18;s18;s18;s16d27s29s30;s8s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;/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;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-3.4731,3.0052,0;-3.4731,4.0052,0;-4.3391,2.5052,0;4.3217,-6.2727,0;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;3.3707,-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	CHEMBL107215_t0;CHEMBL107215_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107215_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107215_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107215_t0.sdf