CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198261_m1 (2541179)

Formula C₂₈H₁₆F₂O₄PS₂

MW 549.53

InChIKey KTXSXJDONIEWFJ-WTNPAKSWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.14

logP 8.724

PSA 116.17

MR 141.667

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.58029

PM7_Total_Energy_ev -6300.75545

PM7_Electronic_Energy_ev -53017.45841

PM7_Dipole_Debye 5.97026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.656

PM7_LUMO_Energy_ev 1.673

PM7_COSMO_Area_square_ang 480.99

PM7_COSMO_Volue_cubic_ang 578.65

PM7_Electron_Affinity_ev -1.673

PM7_Ionization_Energy_ev 5.656

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -1.9915

PM7_Electronigativity_ev 1.9915

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 0.5411478032473734

OPENEYE_Name bis(2-fluorobenzo[b][1]benzothiepin-6-yl) phosphate

SMILES c1ccc2c(c1)C(=Cc3ccc(cc3S2)F)OP(=O)([O-])OC4=Cc5ccc(cc5Sc6c4cccc6)F

Canonical_SMILES Fc1ccc2c(c1)Sc1ccccc1C(=C2)O[P@@](=O)(OC1=Cc2ccc(cc2Sc2c1cccc2)F)O

InChI 1/C28H17F2O4PS2/c29-19-11-9-17-13-23(21-5-1-3-7-25(21)36-27(17)15-19)33-35(31,32)34-24-14-18-10-12-20(30)16-28(18)37-26-8-4-2-6-22(24)26/h1-16H,(H,31,32)/p-1/fC28H16F2O4PS2/q-1

InChI_3D 1S/C28H17F2O4PS2/c29-19-11-9-17-13-23(21-5-1-3-7-25(21)36-27(17)15-19)33-35(31,32)34-24-14-18-10-12-20(30)16-28(18)37-26-8-4-2-6-22(24)26/h1-16H,(H,31,32)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,25,26,13,14,15,16,19,20,17,18,27,28,21,22,23,24,33,34,29,30,31,32,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOFFPSSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;;;s7;s8;d5;d6;s9d13;s10d14;d11s17;d12s18;s13d15;s14d16;s15;s16;s17d25;s18d26;;;s27;s28;s19;s20;s29d30s31s32;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:;4.2569,7.1911,0;.2313,-.9837,0;4.0256,8.1748,0;.7377,.6898,0;3.5192,6.5013,0;4.9146,.7195,0;-.6577,6.4716,0;5.6612,.0428,0;-1.4043,7.1483,0;1.2003,-1.2778,0;3.0566,8.4689,0;4.4941,-1.2472,0;-.2372,8.4383,0;3.962,.4062,0;.2949,6.7849,0;1.6999,.3997,0;2.557,6.7914,0;5.451,-.9405,0;-1.1941,8.1316,0;1.9312,-.584,0;2.3257,7.7751,0;3.7517,-.5772,0;.5052,7.7683,0;3.3333,1.1944,0;.9236,5.9967,0;2.3292,1.193,0;1.9277,5.9981,0;1.3011,4.1572,0;2.9558,3.0339,0;1.5668,2.7682,0;2.6901,4.4229,0;6.1924,-1.6115,0;-1.9355,8.8026,0;2.1285,3.5955,0;2.8446,-1.0154,0;1.4123,8.2065,0;-.4785,.1449,0;4.7355,7.0462,0;-.1333,-1.3258,0;4.3902,8.5169,0;.6239,1.1767,0;3.633,6.0144,0;5.0185,1.2086,0;-.7616,5.9825,0;6.1371,.1963,0;-1.8802,6.9948,0;1.3154,-1.7644,0;2.9415,8.9554,0;4.3889,-1.736,0;-.132,8.9271,0;3.5499,1.645,0;.707,5.546,0;

Duplicates CHEMBL5198261_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198261_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198261_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198261_m1.sdf

Formula	C₂₈H₁₆F₂O₄PS₂
MW	549.53
InChIKey	KTXSXJDONIEWFJ-WTNPAKSWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.14
logP	8.724
PSA	116.17
MR	141.667
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.58029
PM7_Total_Energy_ev	-6300.75545
PM7_Electronic_Energy_ev	-53017.45841
PM7_Dipole_Debye	5.97026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.656
PM7_LUMO_Energy_ev	1.673
PM7_COSMO_Area_square_ang	480.99
PM7_COSMO_Volue_cubic_ang	578.65
PM7_Electron_Affinity_ev	-1.673
PM7_Ionization_Energy_ev	5.656
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-1.9915
PM7_Electronigativity_ev	1.9915
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	0.5411478032473734
OPENEYE_Name	bis(2-fluorobenzo[b][1]benzothiepin-6-yl) phosphate
SMILES	c1ccc2c(c1)C(=Cc3ccc(cc3S2)F)OP(=O)([O-])OC4=Cc5ccc(cc5Sc6c4cccc6)F
Canonical_SMILES	Fc1ccc2c(c1)Sc1ccccc1C(=C2)O[P@@](=O)(OC1=Cc2ccc(cc2Sc2c1cccc2)F)O
InChI	1/C28H17F2O4PS2/c29-19-11-9-17-13-23(21-5-1-3-7-25(21)36-27(17)15-19)33-35(31,32)34-24-14-18-10-12-20(30)16-28(18)37-26-8-4-2-6-22(24)26/h1-16H,(H,31,32)/p-1/fC28H16F2O4PS2/q-1
InChI_3D	1S/C28H17F2O4PS2/c29-19-11-9-17-13-23(21-5-1-3-7-25(21)36-27(17)15-19)33-35(31,32)34-24-14-18-10-12-20(30)16-28(18)37-26-8-4-2-6-22(24)26/h1-16H,(H,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,25,26,13,14,15,16,19,20,17,18,27,28,21,22,23,24,33,34,29,30,31,32,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOFFPSSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;;;s7;s8;d5;d6;s9d13;s10d14;d11s17;d12s18;s13d15;s14d16;s15;s16;s17d25;s18d26;;;s27;s28;s19;s20;s29d30s31s32;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:;4.2569,7.1911,0;.2313,-.9837,0;4.0256,8.1748,0;.7377,.6898,0;3.5192,6.5013,0;4.9146,.7195,0;-.6577,6.4716,0;5.6612,.0428,0;-1.4043,7.1483,0;1.2003,-1.2778,0;3.0566,8.4689,0;4.4941,-1.2472,0;-.2372,8.4383,0;3.962,.4062,0;.2949,6.7849,0;1.6999,.3997,0;2.557,6.7914,0;5.451,-.9405,0;-1.1941,8.1316,0;1.9312,-.584,0;2.3257,7.7751,0;3.7517,-.5772,0;.5052,7.7683,0;3.3333,1.1944,0;.9236,5.9967,0;2.3292,1.193,0;1.9277,5.9981,0;1.3011,4.1572,0;2.9558,3.0339,0;1.5668,2.7682,0;2.6901,4.4229,0;6.1924,-1.6115,0;-1.9355,8.8026,0;2.1285,3.5955,0;2.8446,-1.0154,0;1.4123,8.2065,0;-.4785,.1449,0;4.7355,7.0462,0;-.1333,-1.3258,0;4.3902,8.5169,0;.6239,1.1767,0;3.633,6.0144,0;5.0185,1.2086,0;-.7616,5.9825,0;6.1371,.1963,0;-1.8802,6.9948,0;1.3154,-1.7644,0;2.9415,8.9554,0;4.3889,-1.736,0;-.132,8.9271,0;3.5499,1.645,0;.707,5.546,0;
Duplicates	CHEMBL5198261_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198261_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198261_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198261_m1.sdf