CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197200 (2540056)

Formula C₂₉H₂₁O₄PS₂

MW 528.58

InChIKey PBUSMOSEGOPFOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.15

logP 9.0999

PSA 105.17

MR 146.482

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.8711

PM7_Total_Energy_ev -5556.51024

PM7_Electronic_Energy_ev -51413.00687

PM7_Dipole_Debye 4.64985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 478.22

PM7_COSMO_Volue_cubic_ang 588.67

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 3.202695613787258

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

SMILES c1ccc2c(c1)C=C(c3ccccc3S2)OP(=O)(OC4=Cc5ccccc5Sc6c4cccc6)OC

Canonical_SMILES CO[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2)OC1=Cc2ccccc2Sc2c1cccc2

InChI 1/C29H21O4PS2/c1-31-34(30,32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28)33-25-19-21-11-3-7-15-27(21)36-29-17-9-5-13-23(25)29/h2-19H,1H3

InChI_3D 1S/C29H21O4PS2/c1-31-34(30,32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28)33-25-19-21-11-3-7-15-27(21)36-29-17-9-5-13-23(25)29/h2-19H,1H3

AuxInfo 1/0/N:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,17,18,19,20,27,28,21,22,23,24,30,33,31,32,34,35,36/E:(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)(32,33)(35,36)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10;d11;d12;d13s17;d14s18;d15s19;d16s20;s17;s18;s19d25;s20d26;;;s27;s28;s29;d30s31s32s33;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s29;s29;s29;/rC:;7.055,7.195,0;5.6612,.0428,0;1.3938,7.1522,0;.2313,-.9837,0;6.8237,8.1787,0;5.451,-.9405,0;1.604,8.1355,0;.7377,.6898,0;6.3173,6.5052,0;4.9146,.7195,0;2.1404,6.4755,0;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;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;1.8758,2.4696,0;4.3533,4.1614,0;4.0914,2.7717,0;2.9635,4.4233,0;2.7017,3.0335,0;3.5275,3.5975,0;2.8446,-1.0154,0;4.2104,8.2104,0;-.4785,.1449,0;7.5335,7.0501,0;6.1371,.1963,0;.9179,6.9987,0;-.1333,-1.3258,0;7.1883,8.5208,0;5.8217,-1.276,0;1.2333,8.471,0;.6239,1.1767,0;6.431,6.0183,0;5.0185,1.2086,0;2.0365,5.9864,0;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;2.1578,2.0567,0;1.5939,2.8825,0;1.4629,2.1876,0;

Duplicates CHEMBL5197200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197200.sdf

Formula	C₂₉H₂₁O₄PS₂
MW	528.58
InChIKey	PBUSMOSEGOPFOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.15
logP	9.0999
PSA	105.17
MR	146.482
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.8711
PM7_Total_Energy_ev	-5556.51024
PM7_Electronic_Energy_ev	-51413.00687
PM7_Dipole_Debye	4.64985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	478.22
PM7_COSMO_Volue_cubic_ang	588.67
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	3.202695613787258
OPENEYE_Name	bis(benzo[b][1]benzothiepin-5-yl) methyl phosphate
SMILES	c1ccc2c(c1)C=C(c3ccccc3S2)OP(=O)(OC4=Cc5ccccc5Sc6c4cccc6)OC
Canonical_SMILES	CO[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2)OC1=Cc2ccccc2Sc2c1cccc2
InChI	1/C29H21O4PS2/c1-31-34(30,32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28)33-25-19-21-11-3-7-15-27(21)36-29-17-9-5-13-23(25)29/h2-19H,1H3
InChI_3D	1S/C29H21O4PS2/c1-31-34(30,32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28)33-25-19-21-11-3-7-15-27(21)36-29-17-9-5-13-23(25)29/h2-19H,1H3
AuxInfo	1/0/N:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,17,18,19,20,27,28,21,22,23,24,30,33,31,32,34,35,36/E:(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)(32,33)(35,36)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10;d11;d12;d13s17;d14s18;d15s19;d16s20;s17;s18;s19d25;s20d26;;;s27;s28;s29;d30s31s32s33;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s29;s29;s29;/rC:;7.055,7.195,0;5.6612,.0428,0;1.3938,7.1522,0;.2313,-.9837,0;6.8237,8.1787,0;5.451,-.9405,0;1.604,8.1355,0;.7377,.6898,0;6.3173,6.5052,0;4.9146,.7195,0;2.1404,6.4755,0;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;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;1.8758,2.4696,0;4.3533,4.1614,0;4.0914,2.7717,0;2.9635,4.4233,0;2.7017,3.0335,0;3.5275,3.5975,0;2.8446,-1.0154,0;4.2104,8.2104,0;-.4785,.1449,0;7.5335,7.0501,0;6.1371,.1963,0;.9179,6.9987,0;-.1333,-1.3258,0;7.1883,8.5208,0;5.8217,-1.276,0;1.2333,8.471,0;.6239,1.1767,0;6.431,6.0183,0;5.0185,1.2086,0;2.0365,5.9864,0;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;2.1578,2.0567,0;1.5939,2.8825,0;1.4629,2.1876,0;
Duplicates	CHEMBL5197200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197200.sdf