CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192281_m2 (2534649)

Formula C₃₀H₂₂O₄PS₂

MW 541.6

InChIKey HZMFOQQVDCKRDO-UJXBRUCMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 65

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 8.46

logP 9.0626

PSA 116.17

MR 151.683

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.89829

PM7_Total_Energy_ev -5696.4467

PM7_Electronic_Energy_ev -52566.86507

PM7_Dipole_Debye 7.73076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.398

PM7_LUMO_Energy_ev 1.948

PM7_COSMO_Area_square_ang 504.04

PM7_COSMO_Volue_cubic_ang 602.54

PM7_Electron_Affinity_ev -1.948

PM7_Ionization_Energy_ev 5.398

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -1.725

PM7_Electronigativity_ev 1.725

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 0.40506738361012795

OPENEYE_Name bis(2-methylbenzo[b][1]benzothiepin-5-yl) phosphate

SMILES c1ccc2c(c1)C=C(c3ccc(cc3S2)C)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4ccc(c6)C

Canonical_SMILES Cc1ccc2c(c1)Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1ccc(c2)C)O

InChI 1/C30H23O4PS2/c1-19-11-13-23-25(17-21-7-3-5-9-27(21)36-29(23)15-19)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-16-20(2)12-14-24(26)30/h3-18H,1-2H3,(H,31,32)/p-1/fC30H22O4PS2/q-1

InChI_3D 1S/C30H23O4PS2/c1-19-11-13-23-25(17-21-7-3-5-9-27(21)36-29(23)15-19)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-16-20(2)12-14-24(26)30/h3-18H,1-2H3,(H,31,32)

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,11,12,9,10,7,8,13,14,25,26,19,20,15,16,17,18,27,28,21,22,23,24,31,32,33,34,35,36,37/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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;;;d5;d6;s7;s8;s9d13;s10d14;d11s15;d12s16;s13d17;s14d18;s15;s16;s17d25;s18d26;s19;s20;;;s27;s28;s31d32s33s34;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:;6.4051,5.843,0;.2313,-.9837,0;6.1738,6.8267,0;.7377,.6898,0;5.6674,5.1532,0;4.9146,.7195,0;1.4905,5.1235,0;5.6612,.0428,0;.7439,5.8002,0;1.2003,-1.2778,0;5.2048,7.1208,0;4.4941,-1.2472,0;1.911,7.0902,0;1.6999,.3997,0;4.7052,5.4433,0;3.962,.4062,0;2.4431,5.4368,0;5.451,-.9405,0;.9541,6.7835,0;1.9312,-.584,0;4.4739,6.427,0;3.7517,-.5772,0;2.6534,6.4202,0;2.3292,1.193,0;4.0759,4.65,0;3.3333,1.1944,0;3.0718,4.6486,0;6.1924,-1.6115,0;.2127,7.4546,0;4.0284,3.4854,0;2.3768,2.3576,0;3.7665,2.0957,0;2.6386,3.7473,0;3.2026,2.9215,0;2.8446,-1.0154,0;3.5605,6.8584,0;-.4785,.1449,0;6.8837,5.6981,0;-.1333,-1.3258,0;6.5385,7.1688,0;.6239,1.1767,0;5.7812,4.6663,0;5.0185,1.2086,0;1.3867,4.6344,0;6.1371,.1963,0;.2681,5.6468,0;1.3154,-1.7644,0;5.0897,7.6074,0;4.3889,-1.736,0;2.0163,7.579,0;2.1114,1.6431,0;4.2938,4.2,0;5.8569,-1.9823,0;6.5279,-1.2408,0;6.5631,-1.9471,0;-.1228,7.0839,0;.5482,7.8253,0;-.158,7.7901,0;

Duplicates CHEMBL5192281_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192281_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192281_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192281_m2.sdf

Formula	C₃₀H₂₂O₄PS₂
MW	541.6
InChIKey	HZMFOQQVDCKRDO-UJXBRUCMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	65
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	8.46
logP	9.0626
PSA	116.17
MR	151.683
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.89829
PM7_Total_Energy_ev	-5696.4467
PM7_Electronic_Energy_ev	-52566.86507
PM7_Dipole_Debye	7.73076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.398
PM7_LUMO_Energy_ev	1.948
PM7_COSMO_Area_square_ang	504.04
PM7_COSMO_Volue_cubic_ang	602.54
PM7_Electron_Affinity_ev	-1.948
PM7_Ionization_Energy_ev	5.398
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-1.725
PM7_Electronigativity_ev	1.725
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	0.40506738361012795
OPENEYE_Name	bis(2-methylbenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3ccc(cc3S2)C)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4ccc(c6)C
Canonical_SMILES	Cc1ccc2c(c1)Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1ccc(c2)C)O
InChI	1/C30H23O4PS2/c1-19-11-13-23-25(17-21-7-3-5-9-27(21)36-29(23)15-19)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-16-20(2)12-14-24(26)30/h3-18H,1-2H3,(H,31,32)/p-1/fC30H22O4PS2/q-1
InChI_3D	1S/C30H23O4PS2/c1-19-11-13-23-25(17-21-7-3-5-9-27(21)36-29(23)15-19)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-16-20(2)12-14-24(26)30/h3-18H,1-2H3,(H,31,32)
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,11,12,9,10,7,8,13,14,25,26,19,20,15,16,17,18,27,28,21,22,23,24,31,32,33,34,35,36,37/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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;;;d5;d6;s7;s8;s9d13;s10d14;d11s15;d12s16;s13d17;s14d18;s15;s16;s17d25;s18d26;s19;s20;;;s27;s28;s31d32s33s34;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:;6.4051,5.843,0;.2313,-.9837,0;6.1738,6.8267,0;.7377,.6898,0;5.6674,5.1532,0;4.9146,.7195,0;1.4905,5.1235,0;5.6612,.0428,0;.7439,5.8002,0;1.2003,-1.2778,0;5.2048,7.1208,0;4.4941,-1.2472,0;1.911,7.0902,0;1.6999,.3997,0;4.7052,5.4433,0;3.962,.4062,0;2.4431,5.4368,0;5.451,-.9405,0;.9541,6.7835,0;1.9312,-.584,0;4.4739,6.427,0;3.7517,-.5772,0;2.6534,6.4202,0;2.3292,1.193,0;4.0759,4.65,0;3.3333,1.1944,0;3.0718,4.6486,0;6.1924,-1.6115,0;.2127,7.4546,0;4.0284,3.4854,0;2.3768,2.3576,0;3.7665,2.0957,0;2.6386,3.7473,0;3.2026,2.9215,0;2.8446,-1.0154,0;3.5605,6.8584,0;-.4785,.1449,0;6.8837,5.6981,0;-.1333,-1.3258,0;6.5385,7.1688,0;.6239,1.1767,0;5.7812,4.6663,0;5.0185,1.2086,0;1.3867,4.6344,0;6.1371,.1963,0;.2681,5.6468,0;1.3154,-1.7644,0;5.0897,7.6074,0;4.3889,-1.736,0;2.0163,7.579,0;2.1114,1.6431,0;4.2938,4.2,0;5.8569,-1.9823,0;6.5279,-1.2408,0;6.5631,-1.9471,0;-.1228,7.0839,0;.5482,7.8253,0;-.158,7.7901,0;
Duplicates	CHEMBL5192281_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192281_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192281_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192281_m2.sdf