CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190809_m1 (2533068)

Formula C₃₀H₂₀F₂O₆PS₂

MW 609.58

InChIKey FMUYYCOCNBXMCJ-AEUGFGFZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.85

logP 8.7412

PSA 134.63

MR 154.651

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.08765

PM7_Total_Energy_ev -7190.30239

PM7_Electronic_Energy_ev -64936.52799

PM7_Dipole_Debye 9.8261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.723

PM7_LUMO_Energy_ev 1.587

PM7_COSMO_Area_square_ang 529.27

PM7_COSMO_Volue_cubic_ang 649.42

PM7_Electron_Affinity_ev -1.587

PM7_Ionization_Energy_ev 5.723

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -2.068

PM7_Electronigativity_ev 2.068

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 0.5850374829001368

OPENEYE_Name bis(3-fluoro-10-methoxy-benzo[b][1]benzothiepin-6-yl) phosphate

SMILES c1cc2c(c(c1)OC)Sc3ccc(cc3C=C2OP(=O)([O-])OC4=Cc5cc(ccc5Sc6c4cccc6OC)F)F

Canonical_SMILES COc1cccc2c1Sc1ccc(cc1C=C2O[P@@](=O)(OC1=Cc2cc(F)ccc2Sc2c1cccc2OC)O)F

InChI 1/C30H21F2O6PS2/c1-35-23-7-3-5-21-25(15-17-13-19(31)9-11-27(17)40-29(21)23)37-39(33,34)38-26-16-18-14-20(32)10-12-28(18)41-30-22(26)6-4-8-24(30)36-2/h3-16H,1-2H3,(H,33,34)/p-1/fC30H20F2O6PS2/q-1

InChI_3D 1S/C30H21F2O6PS2/c1-35-23-7-3-5-21-25(15-17-13-19(31)9-11-27(17)40-29(21)23)37-39(33,34)38-26-16-18-14-20(32)10-12-28(18)41-30-22(26)6-4-8-24(30)36-2/h3-16H,1-2H3,(H,33,34)

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,25,26,15,16,19,20,13,14,17,18,27,28,21,22,23,24,37,38,31,32,33,34,35,36,39,40,41/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)(35,36)(37,38)(40,41)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOFFPSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;;;s3;s4;s11;s12;d5;d6;s7d11;s8d12;s9d15;s10d16;d13s17;d14s18;s15;s16;s13d25;s14d26;;;;;s17s29;s18s30;s27;s28;s19;s20;s31d32s35s36;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;4.9104,5.8409,0;.7377,.6898,0;4.1727,5.1511,0;.2313,-.9837,0;4.6791,6.8246,0;5.451,-.9405,0;-.5406,6.7814,0;4.4941,-1.2472,0;.4163,7.0881,0;4.9146,.7195,0;-.0042,5.1214,0;1.6999,.3997,0;3.2105,5.4412,0;3.962,.4062,0;.9484,5.4347,0;1.2003,-1.2778,0;3.7101,7.1187,0;5.6612,.0428,0;-.7508,5.7981,0;3.7517,-.5772,0;1.1587,6.4181,0;1.9312,-.584,0;2.9792,6.4249,0;3.3333,1.1944,0;1.5771,4.6465,0;2.3292,1.193,0;2.5812,4.6479,0;2.5611,-3.2679,0;2.522,8.379,0;1.6279,3.4821,0;3.2826,2.3588,0;1.6033,-2.9808,0;3.4799,8.0919,0;1.8935,2.0931,0;3.0169,3.7478,0;6.6129,.3497,0;-1.7025,5.4912,0;2.4552,2.9205,0;2.8446,-1.0154,0;2.0658,6.8563,0;-.4785,.1449,0;5.389,5.696,0;.6239,1.1767,0;4.2865,4.6642,0;-.1333,-1.3258,0;5.0438,7.1667,0;5.8217,-1.276,0;-.9113,7.1169,0;4.3889,-1.736,0;.5215,7.5769,0;5.0185,1.2086,0;-.1081,4.6323,0;3.5499,1.645,0;1.3605,4.1959,0;2.7047,-2.789,0;2.4176,-3.7469,0;3.0401,-3.4115,0;2.3784,7.9001,0;2.6655,8.8579,0;2.043,8.5226,0;

Duplicates CHEMBL5190809_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190809_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190809_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190809_m1.sdf

Formula	C₃₀H₂₀F₂O₆PS₂
MW	609.58
InChIKey	FMUYYCOCNBXMCJ-AEUGFGFZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.85
logP	8.7412
PSA	134.63
MR	154.651
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.08765
PM7_Total_Energy_ev	-7190.30239
PM7_Electronic_Energy_ev	-64936.52799
PM7_Dipole_Debye	9.8261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.723
PM7_LUMO_Energy_ev	1.587
PM7_COSMO_Area_square_ang	529.27
PM7_COSMO_Volue_cubic_ang	649.42
PM7_Electron_Affinity_ev	-1.587
PM7_Ionization_Energy_ev	5.723
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-2.068
PM7_Electronigativity_ev	2.068
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	0.5850374829001368
OPENEYE_Name	bis(3-fluoro-10-methoxy-benzo[b][1]benzothiepin-6-yl) phosphate
SMILES	c1cc2c(c(c1)OC)Sc3ccc(cc3C=C2OP(=O)([O-])OC4=Cc5cc(ccc5Sc6c4cccc6OC)F)F
Canonical_SMILES	COc1cccc2c1Sc1ccc(cc1C=C2O[P@@](=O)(OC1=Cc2cc(F)ccc2Sc2c1cccc2OC)O)F
InChI	1/C30H21F2O6PS2/c1-35-23-7-3-5-21-25(15-17-13-19(31)9-11-27(17)40-29(21)23)37-39(33,34)38-26-16-18-14-20(32)10-12-28(18)41-30-22(26)6-4-8-24(30)36-2/h3-16H,1-2H3,(H,33,34)/p-1/fC30H20F2O6PS2/q-1
InChI_3D	1S/C30H21F2O6PS2/c1-35-23-7-3-5-21-25(15-17-13-19(31)9-11-27(17)40-29(21)23)37-39(33,34)38-26-16-18-14-20(32)10-12-28(18)41-30-22(26)6-4-8-24(30)36-2/h3-16H,1-2H3,(H,33,34)
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,25,26,15,16,19,20,13,14,17,18,27,28,21,22,23,24,37,38,31,32,33,34,35,36,39,40,41/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)(35,36)(37,38)(40,41)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOFFPSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;;;s3;s4;s11;s12;d5;d6;s7d11;s8d12;s9d15;s10d16;d13s17;d14s18;s15;s16;s13d25;s14d26;;;;;s17s29;s18s30;s27;s28;s19;s20;s31d32s35s36;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;4.9104,5.8409,0;.7377,.6898,0;4.1727,5.1511,0;.2313,-.9837,0;4.6791,6.8246,0;5.451,-.9405,0;-.5406,6.7814,0;4.4941,-1.2472,0;.4163,7.0881,0;4.9146,.7195,0;-.0042,5.1214,0;1.6999,.3997,0;3.2105,5.4412,0;3.962,.4062,0;.9484,5.4347,0;1.2003,-1.2778,0;3.7101,7.1187,0;5.6612,.0428,0;-.7508,5.7981,0;3.7517,-.5772,0;1.1587,6.4181,0;1.9312,-.584,0;2.9792,6.4249,0;3.3333,1.1944,0;1.5771,4.6465,0;2.3292,1.193,0;2.5812,4.6479,0;2.5611,-3.2679,0;2.522,8.379,0;1.6279,3.4821,0;3.2826,2.3588,0;1.6033,-2.9808,0;3.4799,8.0919,0;1.8935,2.0931,0;3.0169,3.7478,0;6.6129,.3497,0;-1.7025,5.4912,0;2.4552,2.9205,0;2.8446,-1.0154,0;2.0658,6.8563,0;-.4785,.1449,0;5.389,5.696,0;.6239,1.1767,0;4.2865,4.6642,0;-.1333,-1.3258,0;5.0438,7.1667,0;5.8217,-1.276,0;-.9113,7.1169,0;4.3889,-1.736,0;.5215,7.5769,0;5.0185,1.2086,0;-.1081,4.6323,0;3.5499,1.645,0;1.3605,4.1959,0;2.7047,-2.789,0;2.4176,-3.7469,0;3.0401,-3.4115,0;2.3784,7.9001,0;2.6655,8.8579,0;2.043,8.5226,0;
Duplicates	CHEMBL5190809_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190809_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190809_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190809_m1.sdf