CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195223_m2 (2537911)

Formula C₃₄H₃₀O₆PS₂

MW 629.7

InChIKey SPJZQWQDJLEZMD-MWBOLONSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 1

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 9.45

logP 10.0202

PSA 134.63

MR 173.963

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.48446

PM7_Total_Energy_ev -6885.96135

PM7_Electronic_Energy_ev -69921.54851

PM7_Dipole_Debye 10.77477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.44

PM7_LUMO_Energy_ev 1.835

PM7_COSMO_Area_square_ang 581.26

PM7_COSMO_Volue_cubic_ang 709.73

PM7_Electron_Affinity_ev -1.835

PM7_Ionization_Energy_ev 5.44

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -1.8025

PM7_Electronigativity_ev 1.8025

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 0.4465987972508591

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

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

Canonical_SMILES CC(Oc1cccc2c1Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2OC(C)C)O)C

InChI 1/C34H31O6PS2/c1-21(2)37-27-15-9-13-25-29(19-23-11-5-7-17-31(23)42-33(25)27)39-41(35,36)40-30-20-24-12-6-8-18-32(24)43-34-26(30)14-10-16-28(34)38-22(3)4/h5-22H,1-4H3,(H,35,36)/p-1/fC34H30O6PS2/q-1

InChI_3D 1S/C34H31O6PS2/c1-21(2)37-27-15-9-13-25-29(19-23-11-5-7-17-31(23)42-33(25)27)39-41(35,36)40-30-20-24-12-6-8-18-32(24)43-34-26(30)14-10-16-28(34)38-22(3)4/h5-22H,1-4H3,(H,35,36)

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,33,34,15,16,17,18,19,20,27,28,21,22,23,24,35,36,37,38,39,40,41,42,43/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)(37,38)(39,40)(42,43)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;s29s30;s31s32;;;s19s33;s20s34;s27;s28;s35d36s39s40;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s34;/rC:;6.4051,5.843,0;.2313,-.9837,0;6.1738,6.8267,0;5.6612,.0428,0;.7439,5.8002,0;.7377,.6898,0;5.6674,5.1532,0;4.9146,.7195,0;1.4905,5.1235,0;5.451,-.9405,0;.9541,6.7835,0;1.2003,-1.2778,0;5.2048,7.1208,0;1.6999,.3997,0;4.7052,5.4433,0;3.962,.4062,0;2.4431,5.4368,0;4.4941,-1.2472,0;1.911,7.0902,0;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;2.38,-2.838,0;3.6384,-3.4832,0;.6386,9.4099,0;2.0511,9.4803,0;3.3318,-2.5314,0;1.38,8.7389,0;4.0284,3.4854,0;2.3768,2.3576,0;4.2837,-2.2248,0;2.1215,8.0678,0;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;6.1371,.1963,0;.2681,5.6468,0;.6239,1.1767,0;5.7812,4.6663,0;5.0185,1.2086,0;1.3867,4.6344,0;5.8217,-1.276,0;.5834,7.119,0;1.3154,-1.7644,0;5.0897,7.6074,0;2.1114,1.6431,0;4.2938,4.2,0;2.2267,-2.362,0;2.5333,-3.3139,0;1.9041,-2.9912,0;3.1625,-3.6365,0;4.1143,-3.3299,0;3.7917,-3.9592,0;.3031,9.0392,0;.9741,9.7806,0;.2679,9.7454,0;1.6804,9.8158,0;2.4218,9.1448,0;2.3866,9.851,0;3.1785,-2.0555,0;1.0445,8.3682,0;

Duplicates CHEMBL5195223_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195223_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195223_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195223_m2.sdf

Formula	C₃₄H₃₀O₆PS₂
MW	629.7
InChIKey	SPJZQWQDJLEZMD-MWBOLONSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	1
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	9.45
logP	10.0202
PSA	134.63
MR	173.963
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.48446
PM7_Total_Energy_ev	-6885.96135
PM7_Electronic_Energy_ev	-69921.54851
PM7_Dipole_Debye	10.77477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.44
PM7_LUMO_Energy_ev	1.835
PM7_COSMO_Area_square_ang	581.26
PM7_COSMO_Volue_cubic_ang	709.73
PM7_Electron_Affinity_ev	-1.835
PM7_Ionization_Energy_ev	5.44
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-1.8025
PM7_Electronigativity_ev	1.8025
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	0.4465987972508591
OPENEYE_Name	bis(1-isopropoxybenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3cccc(c3S2)OC(C)C)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cccc6OC(C)C
Canonical_SMILES	CC(Oc1cccc2c1Sc1ccccc1C=C2O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cccc2OC(C)C)O)C
InChI	1/C34H31O6PS2/c1-21(2)37-27-15-9-13-25-29(19-23-11-5-7-17-31(23)42-33(25)27)39-41(35,36)40-30-20-24-12-6-8-18-32(24)43-34-26(30)14-10-16-28(34)38-22(3)4/h5-22H,1-4H3,(H,35,36)/p-1/fC34H30O6PS2/q-1
InChI_3D	1S/C34H31O6PS2/c1-21(2)37-27-15-9-13-25-29(19-23-11-5-7-17-31(23)42-33(25)27)39-41(35,36)40-30-20-24-12-6-8-18-32(24)43-34-26(30)14-10-16-28(34)38-22(3)4/h5-22H,1-4H3,(H,35,36)
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,33,34,15,16,17,18,19,20,27,28,21,22,23,24,35,36,37,38,39,40,41,42,43/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)(37,38)(39,40)(42,43)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;s29s30;s31s32;;;s19s33;s20s34;s27;s28;s35d36s39s40;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s34;/rC:;6.4051,5.843,0;.2313,-.9837,0;6.1738,6.8267,0;5.6612,.0428,0;.7439,5.8002,0;.7377,.6898,0;5.6674,5.1532,0;4.9146,.7195,0;1.4905,5.1235,0;5.451,-.9405,0;.9541,6.7835,0;1.2003,-1.2778,0;5.2048,7.1208,0;1.6999,.3997,0;4.7052,5.4433,0;3.962,.4062,0;2.4431,5.4368,0;4.4941,-1.2472,0;1.911,7.0902,0;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;2.38,-2.838,0;3.6384,-3.4832,0;.6386,9.4099,0;2.0511,9.4803,0;3.3318,-2.5314,0;1.38,8.7389,0;4.0284,3.4854,0;2.3768,2.3576,0;4.2837,-2.2248,0;2.1215,8.0678,0;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;6.1371,.1963,0;.2681,5.6468,0;.6239,1.1767,0;5.7812,4.6663,0;5.0185,1.2086,0;1.3867,4.6344,0;5.8217,-1.276,0;.5834,7.119,0;1.3154,-1.7644,0;5.0897,7.6074,0;2.1114,1.6431,0;4.2938,4.2,0;2.2267,-2.362,0;2.5333,-3.3139,0;1.9041,-2.9912,0;3.1625,-3.6365,0;4.1143,-3.3299,0;3.7917,-3.9592,0;.3031,9.0392,0;.9741,9.7806,0;.2679,9.7454,0;1.6804,9.8158,0;2.4218,9.1448,0;2.3866,9.851,0;3.1785,-2.0555,0;1.0445,8.3682,0;
Duplicates	CHEMBL5195223_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195223_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195223_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195223_m2.sdf