CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198754_m2 (2541686)

Formula C₃₂H₂₆O₆PS₂

MW 601.65

InChIKey DNUBVPGRYPTTEU-WAAAWCKRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

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 8.38

logP 9.2432

PSA 134.63

MR 164.349

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.70564

PM7_Total_Energy_ev -6585.76558

PM7_Electronic_Energy_ev -64032.02549

PM7_Dipole_Debye 7.01431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.495

PM7_LUMO_Energy_ev 1.835

PM7_COSMO_Area_square_ang 547.56

PM7_COSMO_Volue_cubic_ang 666.16

PM7_Electron_Affinity_ev -1.835

PM7_Ionization_Energy_ev 5.495

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -1.83

PM7_Electronigativity_ev 1.83

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 0.4568758526603001

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

SMILES c1ccc2c(c1)C=C(c3cccc(c3S2)OCC)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6OCC

Canonical_SMILES CCOc1cccc2c1Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2OCC)O

InChI 1/C32H27O6PS2/c1-3-35-25-15-9-13-23-27(19-21-11-5-7-17-29(21)40-31(23)25)37-39(33,34)38-28-20-22-12-6-8-18-30(22)41-32-24(28)14-10-16-26(32)36-4-2/h5-20H,3-4H2,1-2H3,(H,33,34)/p-1/fC32H26O6PS2/q-1

InChI_3D 1S/C32H27O6PS2/c1-3-35-25-15-9-13-23-27(19-21-11-5-7-17-29(21)40-31(23)25)37-39(33,34)38-28-20-22-12-6-8-18-30(22)41-32-24(28)14-10-16-26(32)36-4-2/h5-20H,3-4H2,1-2H3,(H,33,34)

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,17,18,19,20,27,28,21,22,23,24,33,34,35,36,37,38,39,40,41/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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;s5;s6;s3;s4;d7;d8;s9;s10;d11;d12;d13s15;d14s16;d17s19;d18s20;s15;s16;s17d25;s18d26;;;s29;s30;;;s19s31;s20s32;s27;s28;s33d34s37s38;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;/rC:;6.7301,6.519,0;.2313,-.9837,0;6.4988,7.5027,0;5.6612,.0428,0;1.0689,6.4762,0;.7377,.6898,0;5.9924,5.8292,0;4.9146,.7195,0;1.8155,5.7995,0;5.451,-.9405,0;1.2791,7.4595,0;1.2003,-1.2778,0;5.5298,7.7968,0;1.6999,.3997,0;5.0302,6.1193,0;3.962,.4062,0;2.7681,6.1128,0;4.4941,-1.2472,0;2.236,7.7662,0;1.9312,-.584,0;4.7989,7.103,0;3.7517,-.5772,0;2.9784,7.0962,0;2.3292,1.193,0;4.4009,5.326,0;3.3333,1.1944,0;3.3968,5.3246,0;2.38,-2.838,0;4.3501,9.357,0;3.3318,-2.5314,0;3.3982,9.0504,0;4.3533,4.1614,0;2.7017,3.0335,0;4.2837,-2.2248,0;2.4464,8.7438,0;4.0914,2.7717,0;2.9635,4.4233,0;3.5275,3.5975,0;2.8446,-1.0154,0;3.8855,7.5344,0;-.4785,.1449,0;7.2086,6.3741,0;-.1333,-1.3258,0;6.8634,7.8448,0;6.1371,.1963,0;.593,6.3227,0;.6239,1.1767,0;6.1061,5.3423,0;5.0185,1.2086,0;1.7116,5.3104,0;5.8217,-1.276,0;.9083,7.795,0;1.3154,-1.7644,0;5.4146,8.2834,0;2.1114,1.6431,0;4.6187,4.8759,0;2.2267,-2.362,0;2.5333,-3.3139,0;1.9041,-2.9912,0;4.5034,8.881,0;4.1968,9.8329,0;4.826,9.5102,0;3.4851,-3.0073,0;3.1785,-2.0555,0;3.2449,9.5263,0;3.5515,8.5745,0;

Duplicates CHEMBL5198754_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198754_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198754_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198754_m2.sdf

Formula	C₃₂H₂₆O₆PS₂
MW	601.65
InChIKey	DNUBVPGRYPTTEU-WAAAWCKRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
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	8.38
logP	9.2432
PSA	134.63
MR	164.349
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.70564
PM7_Total_Energy_ev	-6585.76558
PM7_Electronic_Energy_ev	-64032.02549
PM7_Dipole_Debye	7.01431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.495
PM7_LUMO_Energy_ev	1.835
PM7_COSMO_Area_square_ang	547.56
PM7_COSMO_Volue_cubic_ang	666.16
PM7_Electron_Affinity_ev	-1.835
PM7_Ionization_Energy_ev	5.495
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-1.83
PM7_Electronigativity_ev	1.83
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	0.4568758526603001
OPENEYE_Name	bis(1-ethoxybenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3cccc(c3S2)OCC)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6OCC
Canonical_SMILES	CCOc1cccc2c1Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2OCC)O
InChI	1/C32H27O6PS2/c1-3-35-25-15-9-13-23-27(19-21-11-5-7-17-29(21)40-31(23)25)37-39(33,34)38-28-20-22-12-6-8-18-30(22)41-32-24(28)14-10-16-26(32)36-4-2/h5-20H,3-4H2,1-2H3,(H,33,34)/p-1/fC32H26O6PS2/q-1
InChI_3D	1S/C32H27O6PS2/c1-3-35-25-15-9-13-23-27(19-21-11-5-7-17-29(21)40-31(23)25)37-39(33,34)38-28-20-22-12-6-8-18-30(22)41-32-24(28)14-10-16-26(32)36-4-2/h5-20H,3-4H2,1-2H3,(H,33,34)
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,17,18,19,20,27,28,21,22,23,24,33,34,35,36,37,38,39,40,41/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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;s5;s6;s3;s4;d7;d8;s9;s10;d11;d12;d13s15;d14s16;d17s19;d18s20;s15;s16;s17d25;s18d26;;;s29;s30;;;s19s31;s20s32;s27;s28;s33d34s37s38;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;/rC:;6.7301,6.519,0;.2313,-.9837,0;6.4988,7.5027,0;5.6612,.0428,0;1.0689,6.4762,0;.7377,.6898,0;5.9924,5.8292,0;4.9146,.7195,0;1.8155,5.7995,0;5.451,-.9405,0;1.2791,7.4595,0;1.2003,-1.2778,0;5.5298,7.7968,0;1.6999,.3997,0;5.0302,6.1193,0;3.962,.4062,0;2.7681,6.1128,0;4.4941,-1.2472,0;2.236,7.7662,0;1.9312,-.584,0;4.7989,7.103,0;3.7517,-.5772,0;2.9784,7.0962,0;2.3292,1.193,0;4.4009,5.326,0;3.3333,1.1944,0;3.3968,5.3246,0;2.38,-2.838,0;4.3501,9.357,0;3.3318,-2.5314,0;3.3982,9.0504,0;4.3533,4.1614,0;2.7017,3.0335,0;4.2837,-2.2248,0;2.4464,8.7438,0;4.0914,2.7717,0;2.9635,4.4233,0;3.5275,3.5975,0;2.8446,-1.0154,0;3.8855,7.5344,0;-.4785,.1449,0;7.2086,6.3741,0;-.1333,-1.3258,0;6.8634,7.8448,0;6.1371,.1963,0;.593,6.3227,0;.6239,1.1767,0;6.1061,5.3423,0;5.0185,1.2086,0;1.7116,5.3104,0;5.8217,-1.276,0;.9083,7.795,0;1.3154,-1.7644,0;5.4146,8.2834,0;2.1114,1.6431,0;4.6187,4.8759,0;2.2267,-2.362,0;2.5333,-3.3139,0;1.9041,-2.9912,0;4.5034,8.881,0;4.1968,9.8329,0;4.826,9.5102,0;3.4851,-3.0073,0;3.1785,-2.0555,0;3.2449,9.5263,0;3.5515,8.5745,0;
Duplicates	CHEMBL5198754_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198754_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198754_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198754_m2.sdf