CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191944_m1 (2534295)

Formula C₃₀H₂₂O₆PS₂

MW 573.59

InChIKey BSBSZUQEQBYRMW-QQPUIGLRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 39

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 7.58

logP 8.463

PSA 134.63

MR 154.735

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.84358

PM7_Total_Energy_ev -6285.68902

PM7_Electronic_Energy_ev -58978.35996

PM7_Dipole_Debye 8.35384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.476

PM7_LUMO_Energy_ev 1.793

PM7_COSMO_Area_square_ang 514.05

PM7_COSMO_Volue_cubic_ang 630.82

PM7_Electron_Affinity_ev -1.793

PM7_Ionization_Energy_ev 5.476

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -1.8415

PM7_Electronigativity_ev 1.8415

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 0.4665184000550282

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

SMILES c1ccc2c(c1)C=C(c3cccc(c3S2)OC)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6OC

Canonical_SMILES COc1cccc2c1Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2OC)O

InChI 1/C30H23O6PS2/c1-33-23-13-7-11-21-25(17-19-9-3-5-15-27(19)38-29(21)23)35-37(31,32)36-26-18-20-10-4-6-16-28(20)39-30-22(26)12-8-14-24(30)34-2/h3-18H,1-2H3,(H,31,32)/p-1/fC30H22O6PS2/q-1

InChI_3D 1S/C30H23O6PS2/c1-33-23-13-7-11-21-25(17-19-9-3-5-15-27(19)38-29(21)23)35-37(31,32)36-26-18-20-10-4-6-16-28(20)39-30-22(26)12-8-14-24(30)34-2/h3-18H,1-2H3,(H,31,32)

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,17,18,19,20,27,28,21,22,23,24,31,32,33,34,35,36,37,38,39/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)(38,39)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOPSSHHHHHHHHHHHHHHHHHHHHHH/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;;;;;s19s29;s20s30;s27;s28;s31d32s35s36;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;7.055,7.195,0;.2313,-.9837,0;6.8237,8.1787,0;5.6612,.0428,0;1.3938,7.1522,0;.7377,.6898,0;6.3173,6.5052,0;4.9146,.7195,0;2.1404,6.4755,0;5.451,-.9405,0;1.604,8.1355,0;1.2003,-1.2778,0;5.8547,8.4728,0;1.6999,.3997,0;5.3551,6.7953,0;3.962,.4062,0;3.093,6.7888,0;4.4941,-1.2472,0;2.5609,8.4422,0;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;3.3318,-2.5314,0;2.0299,10.0908,0;4.3533,4.1614,0;2.7017,3.0335,0;4.2837,-2.2248,0;2.7713,9.4198,0;4.0914,2.7717,0;2.9635,4.4233,0;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;6.1371,.1963,0;.9179,6.9987,0;.6239,1.1767,0;6.431,6.0183,0;5.0185,1.2086,0;2.0365,5.9864,0;5.8217,-1.276,0;1.2333,8.471,0;1.3154,-1.7644,0;5.7395,8.9593,0;2.1114,1.6431,0;4.9436,5.5519,0;3.1785,-2.0555,0;3.4851,-3.0073,0;2.8559,-2.6847,0;1.6943,9.7201,0;2.3654,10.4615,0;1.6591,10.4263,0;

Duplicates CHEMBL5191944_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191944_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191944_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191944_m1.sdf

Formula	C₃₀H₂₂O₆PS₂
MW	573.59
InChIKey	BSBSZUQEQBYRMW-QQPUIGLRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	39
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	7.58
logP	8.463
PSA	134.63
MR	154.735
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.84358
PM7_Total_Energy_ev	-6285.68902
PM7_Electronic_Energy_ev	-58978.35996
PM7_Dipole_Debye	8.35384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.476
PM7_LUMO_Energy_ev	1.793
PM7_COSMO_Area_square_ang	514.05
PM7_COSMO_Volue_cubic_ang	630.82
PM7_Electron_Affinity_ev	-1.793
PM7_Ionization_Energy_ev	5.476
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-1.8415
PM7_Electronigativity_ev	1.8415
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	0.4665184000550282
OPENEYE_Name	bis(1-methoxybenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3cccc(c3S2)OC)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6OC
Canonical_SMILES	COc1cccc2c1Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2OC)O
InChI	1/C30H23O6PS2/c1-33-23-13-7-11-21-25(17-19-9-3-5-15-27(19)38-29(21)23)35-37(31,32)36-26-18-20-10-4-6-16-28(20)39-30-22(26)12-8-14-24(30)34-2/h3-18H,1-2H3,(H,31,32)/p-1/fC30H22O6PS2/q-1
InChI_3D	1S/C30H23O6PS2/c1-33-23-13-7-11-21-25(17-19-9-3-5-15-27(19)38-29(21)23)35-37(31,32)36-26-18-20-10-4-6-16-28(20)39-30-22(26)12-8-14-24(30)34-2/h3-18H,1-2H3,(H,31,32)
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,17,18,19,20,27,28,21,22,23,24,31,32,33,34,35,36,37,38,39/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)(38,39)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOPSSHHHHHHHHHHHHHHHHHHHHHH/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;;;;;s19s29;s20s30;s27;s28;s31d32s35s36;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;7.055,7.195,0;.2313,-.9837,0;6.8237,8.1787,0;5.6612,.0428,0;1.3938,7.1522,0;.7377,.6898,0;6.3173,6.5052,0;4.9146,.7195,0;2.1404,6.4755,0;5.451,-.9405,0;1.604,8.1355,0;1.2003,-1.2778,0;5.8547,8.4728,0;1.6999,.3997,0;5.3551,6.7953,0;3.962,.4062,0;3.093,6.7888,0;4.4941,-1.2472,0;2.5609,8.4422,0;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;3.3318,-2.5314,0;2.0299,10.0908,0;4.3533,4.1614,0;2.7017,3.0335,0;4.2837,-2.2248,0;2.7713,9.4198,0;4.0914,2.7717,0;2.9635,4.4233,0;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;6.1371,.1963,0;.9179,6.9987,0;.6239,1.1767,0;6.431,6.0183,0;5.0185,1.2086,0;2.0365,5.9864,0;5.8217,-1.276,0;1.2333,8.471,0;1.3154,-1.7644,0;5.7395,8.9593,0;2.1114,1.6431,0;4.9436,5.5519,0;3.1785,-2.0555,0;3.4851,-3.0073,0;2.8559,-2.6847,0;1.6943,9.7201,0;2.3654,10.4615,0;1.6591,10.4263,0;
Duplicates	CHEMBL5191944_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191944_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191944_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191944_m1.sdf