CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194984_m2 (2537644)

Formula C₂₈H₁₈O₄PS₂

MW 513.54

InChIKey ZBALCJWXWPYZAS-ALCYNFJGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 35

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 7.87

logP 8.4458

PSA 116.17

MR 141.751

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.38802

PM7_Total_Energy_ev -5396.18519

PM7_Electronic_Energy_ev -47703.89263

PM7_Dipole_Debye 6.15096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.449

PM7_LUMO_Energy_ev 1.898

PM7_COSMO_Area_square_ang 466.55

PM7_COSMO_Volue_cubic_ang 560.83

PM7_Electron_Affinity_ev -1.898

PM7_Ionization_Energy_ev 5.449

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -1.7755

PM7_Electronigativity_ev 1.7755

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 0.42907312508506873

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

SMILES c1ccc2c(c1)C=C(c3ccccc3S2)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6

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

InChI 1/C28H19O4PS2/c29-33(30,31-23-17-19-9-1-5-13-25(19)34-27-15-7-3-11-21(23)27)32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28/h1-18H,(H,29,30)/p-1/fC28H18O4PS2/q-1

InChI_3D 1S/C28H19O4PS2/c29-33(30,31-23-17-19-9-1-5-13-25(19)34-27-15-7-3-11-21(23)27)32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28/h1-18H,(H,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,17,18,19,20,27,28,21,22,23,24,29,30,31,32,33,34,35/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)(34,35)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSHHHHHHHHHHHHHHHHHH/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;s29d30s31s32;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;/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;4.3533,4.1614,0;2.7017,3.0335,0;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;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;

Duplicates CHEMBL5194984_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194984_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194984_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194984_m2.sdf

Formula	C₂₈H₁₈O₄PS₂
MW	513.54
InChIKey	ZBALCJWXWPYZAS-ALCYNFJGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	35
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	7.87
logP	8.4458
PSA	116.17
MR	141.751
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.38802
PM7_Total_Energy_ev	-5396.18519
PM7_Electronic_Energy_ev	-47703.89263
PM7_Dipole_Debye	6.15096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.449
PM7_LUMO_Energy_ev	1.898
PM7_COSMO_Area_square_ang	466.55
PM7_COSMO_Volue_cubic_ang	560.83
PM7_Electron_Affinity_ev	-1.898
PM7_Ionization_Energy_ev	5.449
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-1.7755
PM7_Electronigativity_ev	1.7755
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	0.42907312508506873
OPENEYE_Name	bis(benzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3ccccc3S2)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6
Canonical_SMILES	O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2)OC1=Cc2ccccc2Sc2c1cccc2
InChI	1/C28H19O4PS2/c29-33(30,31-23-17-19-9-1-5-13-25(19)34-27-15-7-3-11-21(23)27)32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28/h1-18H,(H,29,30)/p-1/fC28H18O4PS2/q-1
InChI_3D	1S/C28H19O4PS2/c29-33(30,31-23-17-19-9-1-5-13-25(19)34-27-15-7-3-11-21(23)27)32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28/h1-18H,(H,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,17,18,19,20,27,28,21,22,23,24,29,30,31,32,33,34,35/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)(34,35)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSHHHHHHHHHHHHHHHHHH/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;s29d30s31s32;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;/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;4.3533,4.1614,0;2.7017,3.0335,0;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;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;
Duplicates	CHEMBL5194984_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194984_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194984_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194984_m2.sdf