CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190004_m2 (2532165)

Formula C₂₈H₁₆F₂O₄PS₂

MW 549.53

InChIKey DTLOZBZTWKGZKR-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 -241.02368

PM7_Total_Energy_ev -6300.77384

PM7_Electronic_Energy_ev -53245.93797

PM7_Dipole_Debye 4.88554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.658

PM7_LUMO_Energy_ev 1.594

PM7_COSMO_Area_square_ang 481.82

PM7_COSMO_Volue_cubic_ang 580.1

PM7_Electron_Affinity_ev -1.594

PM7_Ionization_Energy_ev 5.658

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -2.032

PM7_Electronigativity_ev 2.032

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 0.5693634859349145

OPENEYE_Name bis(2-fluorobenzo[b][1]benzothiepin-5-yl) phosphate

SMILES c1ccc2c(c1)C=C(c3ccc(cc3S2)F)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4ccc(c6)F

Canonical_SMILES Fc1ccc2c(c1)Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1ccc(c2)F)O

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,9,10,7,8,25,26,13,14,15,16,19,20,17,18,27,28,21,22,23,24,33,34,29,30,31,32,35,36,37/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;;;d5;d6;s7;s8;s9d13;s10d14;d11s15;d12s16;s13d17;s14d18;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:;7.055,7.195,0;.2313,-.9837,0;6.8237,8.1787,0;.7377,.6898,0;6.3173,6.5052,0;4.9146,.7195,0;2.1404,6.4755,0;5.6612,.0428,0;1.3938,7.1522,0;1.2003,-1.2778,0;5.8547,8.4728,0;4.4941,-1.2472,0;2.5609,8.4422,0;1.6999,.3997,0;5.3551,6.7953,0;3.962,.4062,0;3.093,6.7888,0;5.451,-.9405,0;1.604,8.1355,0;1.9312,-.584,0;5.1238,7.779,0;3.7517,-.5772,0;3.3033,7.7722,0;2.3292,1.193,0;4.7258,6.002,0;3.3333,1.1944,0;3.7217,6.0006,0;4.3533,4.1614,0;2.7017,3.0335,0;4.0914,2.7717,0;2.9635,4.4233,0;6.1924,-1.6115,0;.8625,8.8065,0;3.5275,3.5975,0;2.8446,-1.0154,0;4.2104,8.2104,0;-.4785,.1449,0;7.5335,7.0501,0;-.1333,-1.3258,0;7.1883,8.5208,0;.6239,1.1767,0;6.431,6.0183,0;5.0185,1.2086,0;2.0365,5.9864,0;6.1371,.1963,0;.9179,6.9987,0;1.3154,-1.7644,0;5.7395,8.9593,0;4.3889,-1.736,0;2.6661,8.931,0;2.1114,1.6431,0;4.9436,5.5519,0;

Duplicates CHEMBL5190004_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190004_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190004_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190004_m2.sdf

Formula	C₂₈H₁₆F₂O₄PS₂
MW	549.53
InChIKey	DTLOZBZTWKGZKR-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	-241.02368
PM7_Total_Energy_ev	-6300.77384
PM7_Electronic_Energy_ev	-53245.93797
PM7_Dipole_Debye	4.88554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.658
PM7_LUMO_Energy_ev	1.594
PM7_COSMO_Area_square_ang	481.82
PM7_COSMO_Volue_cubic_ang	580.1
PM7_Electron_Affinity_ev	-1.594
PM7_Ionization_Energy_ev	5.658
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-2.032
PM7_Electronigativity_ev	2.032
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	0.5693634859349145
OPENEYE_Name	bis(2-fluorobenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3ccc(cc3S2)F)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4ccc(c6)F
Canonical_SMILES	Fc1ccc2c(c1)Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1ccc(c2)F)O
InChI	1/C28H17F2O4PS2/c29-19-9-11-21-23(13-17-5-1-3-7-25(17)36-27(21)15-19)33-35(31,32)34-24-14-18-6-2-4-8-26(18)37-28-16-20(30)10-12-22(24)28/h1-16H,(H,31,32)/p-1/fC28H16F2O4PS2/q-1
InChI_3D	1S/C28H17F2O4PS2/c29-19-9-11-21-23(13-17-5-1-3-7-25(17)36-27(21)15-19)33-35(31,32)34-24-14-18-6-2-4-8-26(18)37-28-16-20(30)10-12-22(24)28/h1-16H,(H,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,9,10,7,8,25,26,13,14,15,16,19,20,17,18,27,28,21,22,23,24,33,34,29,30,31,32,35,36,37/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;;;d5;d6;s7;s8;s9d13;s10d14;d11s15;d12s16;s13d17;s14d18;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:;7.055,7.195,0;.2313,-.9837,0;6.8237,8.1787,0;.7377,.6898,0;6.3173,6.5052,0;4.9146,.7195,0;2.1404,6.4755,0;5.6612,.0428,0;1.3938,7.1522,0;1.2003,-1.2778,0;5.8547,8.4728,0;4.4941,-1.2472,0;2.5609,8.4422,0;1.6999,.3997,0;5.3551,6.7953,0;3.962,.4062,0;3.093,6.7888,0;5.451,-.9405,0;1.604,8.1355,0;1.9312,-.584,0;5.1238,7.779,0;3.7517,-.5772,0;3.3033,7.7722,0;2.3292,1.193,0;4.7258,6.002,0;3.3333,1.1944,0;3.7217,6.0006,0;4.3533,4.1614,0;2.7017,3.0335,0;4.0914,2.7717,0;2.9635,4.4233,0;6.1924,-1.6115,0;.8625,8.8065,0;3.5275,3.5975,0;2.8446,-1.0154,0;4.2104,8.2104,0;-.4785,.1449,0;7.5335,7.0501,0;-.1333,-1.3258,0;7.1883,8.5208,0;.6239,1.1767,0;6.431,6.0183,0;5.0185,1.2086,0;2.0365,5.9864,0;6.1371,.1963,0;.9179,6.9987,0;1.3154,-1.7644,0;5.7395,8.9593,0;4.3889,-1.736,0;2.6661,8.931,0;2.1114,1.6431,0;4.9436,5.5519,0;
Duplicates	CHEMBL5190004_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190004_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190004_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190004_m2.sdf