CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196283_m1 (2539048)

Formula C₂₈H₁₆Cl₂O₄PS₂

MW 582.43

InChIKey ONZFUNXWOWJVID-RVPSSYCENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 37

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 9.1

logP 9.7526

PSA 116.17

MR 151.771

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.29505

PM7_Total_Energy_ev -5903.34415

PM7_Electronic_Energy_ev -52694.94774

PM7_Dipole_Debye 4.46395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.713

PM7_LUMO_Energy_ev 1.692

PM7_COSMO_Area_square_ang 496.8

PM7_COSMO_Volue_cubic_ang 606.63

PM7_Electron_Affinity_ev -1.692

PM7_Ionization_Energy_ev 5.713

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -2.0105

PM7_Electronigativity_ev 2.0105

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 0.545862288993923

OPENEYE_Name bis(1-chlorobenzo[b][1]benzothiepin-6-yl) phosphate

SMILES c1ccc2c(c1)C(=Cc3cccc(c3S2)Cl)OP(=O)([O-])OC4=Cc5cccc(c5Sc6c4cccc6)Cl

Canonical_SMILES Clc1cccc2c1Sc1ccccc1C(=C2)O[P@@](=O)(OC1=Cc2cccc(c2Sc2c1cccc2)Cl)O

InChI 1/C28H17Cl2O4PS2/c29-21-11-5-7-17-15-23(19-9-1-3-13-25(19)36-27(17)21)33-35(31,32)34-24-16-18-8-6-12-22(30)28(18)37-26-14-4-2-10-20(24)26/h1-16H,(H,31,32)/p-1/fC28H16Cl2O4PS2/q-1

InChI_3D 1S/C28H17Cl2O4PS2/c29-21-11-5-7-17-15-23(19-9-1-3-13-25(19)36-27(17)21)33-35(31,32)34-24-16-18-8-6-12-22(30)28(18)37-26-14-4-2-10-20(24)26/h1-16H,(H,31,32)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,13,14,11,12,25,26,15,16,17,18,23,24,27,28,19,20,21,22,36,37,29,30,31,32,33,34,35/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)(33,34)(36,37)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSClClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;s3;s4;s5;s6;s9;s10;d7;d8;d11s17;d12s18;d15;d16;d13s21;d14s22;s15;s16;s17d25;s18d26;;;s27;s28;s29d30s31s32;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:;4.2569,7.1911,0;.2313,-.9837,0;4.0256,8.1748,0;5.6612,.0428,0;-1.4043,7.1483,0;.7377,.6898,0;3.5192,6.5013,0;4.9146,.7195,0;-.6577,6.4716,0;1.2003,-1.2778,0;3.0566,8.4689,0;5.451,-.9405,0;-1.1941,8.1316,0;3.962,.4062,0;.2949,6.7849,0;1.6999,.3997,0;2.557,6.7914,0;1.9312,-.584,0;2.3257,7.7751,0;3.7517,-.5772,0;.5052,7.7683,0;4.4941,-1.2472,0;-.2372,8.4383,0;3.3333,1.1944,0;.9236,5.9967,0;2.3292,1.193,0;1.9277,5.9981,0;1.3011,4.1572,0;2.9558,3.0339,0;1.5668,2.7682,0;2.6901,4.4229,0;2.1285,3.5955,0;2.8446,-1.0154,0;1.4123,8.2065,0;4.2837,-2.2248,0;-.0268,9.4159,0;-.4785,.1449,0;4.7355,7.0462,0;-.1333,-1.3258,0;4.3902,8.5169,0;6.1371,.1963,0;-1.8802,6.9948,0;.6239,1.1767,0;3.633,6.0144,0;5.0185,1.2086,0;-.7616,5.9825,0;1.3154,-1.7644,0;2.9415,8.9554,0;5.8217,-1.276,0;-1.5648,8.4671,0;3.5499,1.645,0;.707,5.546,0;

Duplicates CHEMBL5196283_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196283_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196283_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196283_m1.sdf

Formula	C₂₈H₁₆Cl₂O₄PS₂
MW	582.43
InChIKey	ONZFUNXWOWJVID-RVPSSYCENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	37
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	9.1
logP	9.7526
PSA	116.17
MR	151.771
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.29505
PM7_Total_Energy_ev	-5903.34415
PM7_Electronic_Energy_ev	-52694.94774
PM7_Dipole_Debye	4.46395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.713
PM7_LUMO_Energy_ev	1.692
PM7_COSMO_Area_square_ang	496.8
PM7_COSMO_Volue_cubic_ang	606.63
PM7_Electron_Affinity_ev	-1.692
PM7_Ionization_Energy_ev	5.713
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-2.0105
PM7_Electronigativity_ev	2.0105
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	0.545862288993923
OPENEYE_Name	bis(1-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
SMILES	c1ccc2c(c1)C(=Cc3cccc(c3S2)Cl)OP(=O)([O-])OC4=Cc5cccc(c5Sc6c4cccc6)Cl
Canonical_SMILES	Clc1cccc2c1Sc1ccccc1C(=C2)O[P@@](=O)(OC1=Cc2cccc(c2Sc2c1cccc2)Cl)O
InChI	1/C28H17Cl2O4PS2/c29-21-11-5-7-17-15-23(19-9-1-3-13-25(19)36-27(17)21)33-35(31,32)34-24-16-18-8-6-12-22(30)28(18)37-26-14-4-2-10-20(24)26/h1-16H,(H,31,32)/p-1/fC28H16Cl2O4PS2/q-1
InChI_3D	1S/C28H17Cl2O4PS2/c29-21-11-5-7-17-15-23(19-9-1-3-13-25(19)36-27(17)21)33-35(31,32)34-24-16-18-8-6-12-22(30)28(18)37-26-14-4-2-10-20(24)26/h1-16H,(H,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,13,14,11,12,25,26,15,16,17,18,23,24,27,28,19,20,21,22,36,37,29,30,31,32,33,34,35/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)(33,34)(36,37)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSClClHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;s3;s4;s5;s6;s9;s10;d7;d8;d11s17;d12s18;d15;d16;d13s21;d14s22;s15;s16;s17d25;s18d26;;;s27;s28;s29d30s31s32;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:;4.2569,7.1911,0;.2313,-.9837,0;4.0256,8.1748,0;5.6612,.0428,0;-1.4043,7.1483,0;.7377,.6898,0;3.5192,6.5013,0;4.9146,.7195,0;-.6577,6.4716,0;1.2003,-1.2778,0;3.0566,8.4689,0;5.451,-.9405,0;-1.1941,8.1316,0;3.962,.4062,0;.2949,6.7849,0;1.6999,.3997,0;2.557,6.7914,0;1.9312,-.584,0;2.3257,7.7751,0;3.7517,-.5772,0;.5052,7.7683,0;4.4941,-1.2472,0;-.2372,8.4383,0;3.3333,1.1944,0;.9236,5.9967,0;2.3292,1.193,0;1.9277,5.9981,0;1.3011,4.1572,0;2.9558,3.0339,0;1.5668,2.7682,0;2.6901,4.4229,0;2.1285,3.5955,0;2.8446,-1.0154,0;1.4123,8.2065,0;4.2837,-2.2248,0;-.0268,9.4159,0;-.4785,.1449,0;4.7355,7.0462,0;-.1333,-1.3258,0;4.3902,8.5169,0;6.1371,.1963,0;-1.8802,6.9948,0;.6239,1.1767,0;3.633,6.0144,0;5.0185,1.2086,0;-.7616,5.9825,0;1.3154,-1.7644,0;2.9415,8.9554,0;5.8217,-1.276,0;-1.5648,8.4671,0;3.5499,1.645,0;.707,5.546,0;
Duplicates	CHEMBL5196283_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196283_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196283_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196283_m1.sdf