CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197375_m1 (2540243)

Formula C₃₂H₂₆O₈PS₂

MW 633.65

InChIKey MGZPWSJNQUSZTQ-NPMGUEKNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.3

logP 8.4802

PSA 153.09

MR 167.719

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.14223

PM7_Total_Energy_ev -7175.41716

PM7_Electronic_Energy_ev -69675.90159

PM7_Dipole_Debye 6.906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.365

PM7_LUMO_Energy_ev 1.815

PM7_COSMO_Area_square_ang 572.92

PM7_COSMO_Volue_cubic_ang 685.89

PM7_Electron_Affinity_ev -1.815

PM7_Ionization_Energy_ev 5.365

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -1.775

PM7_Electronigativity_ev 1.775

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 0.4388057103064067

OPENEYE_Name bis(2,10-dimethoxybenzo[b][1]benzothiepin-6-yl) phosphate

SMILES c1cc2c(c(c1)OC)Sc3cc(ccc3C=C2OP(=O)([O-])OC4=Cc5ccc(cc5Sc6c4cccc6OC)OC)OC

Canonical_SMILES COc1cccc2c1Sc1cc(OC)ccc1C=C2O[P@@](=O)(OC1=Cc2ccc(cc2Sc2c1cccc2OC)OC)O

InChI 1/C32H27O8PS2/c1-35-21-13-11-19-15-27(23-7-5-9-25(37-3)31(23)42-29(19)17-21)39-41(33,34)40-28-16-20-12-14-22(36-2)18-30(20)43-32-24(28)8-6-10-26(32)38-4/h5-18H,1-4H3,(H,33,34)/p-1/fC32H26O8PS2/q-1

InChI_3D 1S/C32H27O8PS2/c1-35-21-13-11-19-15-27(23-7-5-9-25(37-3)31(23)42-29(19)17-21)39-41(33,34)40-28-16-20-12-14-22(36-2)18-30(20)43-32-24(28)8-6-10-26(32)38-4/h5-18H,1-4H3,(H,33,34)

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,7,8,5,6,9,10,25,26,11,12,13,14,17,18,15,16,19,20,27,28,21,22,23,24,33,34,35,36,37,38,39,40,41,42,43/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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;s5;s6;s3;s4;s9d11;s10d12;d7;d8;s11d13;s12d14;d15s19;d16s20;s13;s14;s15d25;s16d26;;;;;;;s17s29;s18s30;s19s31;s20s32;s27;s28;s33d34s39s40;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;4.2569,7.1911,0;.7377,.6898,0;3.5192,6.5013,0;4.9146,.7195,0;-.6577,6.4716,0;.2313,-.9837,0;4.0256,8.1748,0;5.6612,.0428,0;-1.4043,7.1483,0;4.4941,-1.2472,0;-.2372,8.4383,0;3.962,.4062,0;.2949,6.7849,0;1.6999,.3997,0;2.557,6.7914,0;5.451,-.9405,0;-1.1941,8.1316,0;1.2003,-1.2778,0;3.0566,8.4689,0;3.7517,-.5772,0;.5052,7.7683,0;1.9312,-.584,0;2.3257,7.7751,0;3.3333,1.1944,0;.9236,5.9967,0;2.3292,1.193,0;1.9277,5.9981,0;7.1443,-1.305,0;-1.7251,9.7802,0;2.5611,-3.2679,0;3.554,10.128,0;1.3011,4.1572,0;2.9558,3.0339,0;6.1924,-1.6115,0;-1.9355,8.8026,0;1.6033,-2.9808,0;2.8263,9.442,0;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;-.4785,.1449,0;4.7355,7.0462,0;.6239,1.1767,0;3.633,6.0144,0;5.0185,1.2086,0;-.7616,5.9825,0;-.1333,-1.3258,0;4.3902,8.5169,0;6.1371,.1963,0;-1.8802,6.9948,0;4.3889,-1.736,0;-.132,8.9271,0;3.5499,1.645,0;.707,5.546,0;6.991,-.829,0;7.2976,-1.7809,0;7.6202,-1.1517,0;-2.2139,9.8854,0;-1.2363,9.675,0;-1.6199,10.269,0;2.7047,-2.789,0;2.4176,-3.7469,0;3.0401,-3.4115,0;3.897,9.7642,0;3.211,10.4918,0;3.9178,10.471,0;

Duplicates CHEMBL5197375_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197375_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197375_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197375_m1.sdf

Formula	C₃₂H₂₆O₈PS₂
MW	633.65
InChIKey	MGZPWSJNQUSZTQ-NPMGUEKNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.3
logP	8.4802
PSA	153.09
MR	167.719
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.14223
PM7_Total_Energy_ev	-7175.41716
PM7_Electronic_Energy_ev	-69675.90159
PM7_Dipole_Debye	6.906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.365
PM7_LUMO_Energy_ev	1.815
PM7_COSMO_Area_square_ang	572.92
PM7_COSMO_Volue_cubic_ang	685.89
PM7_Electron_Affinity_ev	-1.815
PM7_Ionization_Energy_ev	5.365
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-1.775
PM7_Electronigativity_ev	1.775
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	0.4388057103064067
OPENEYE_Name	bis(2,10-dimethoxybenzo[b][1]benzothiepin-6-yl) phosphate
SMILES	c1cc2c(c(c1)OC)Sc3cc(ccc3C=C2OP(=O)([O-])OC4=Cc5ccc(cc5Sc6c4cccc6OC)OC)OC
Canonical_SMILES	COc1cccc2c1Sc1cc(OC)ccc1C=C2O[P@@](=O)(OC1=Cc2ccc(cc2Sc2c1cccc2OC)OC)O
InChI	1/C32H27O8PS2/c1-35-21-13-11-19-15-27(23-7-5-9-25(37-3)31(23)42-29(19)17-21)39-41(33,34)40-28-16-20-12-14-22(36-2)18-30(20)43-32-24(28)8-6-10-26(32)38-4/h5-18H,1-4H3,(H,33,34)/p-1/fC32H26O8PS2/q-1
InChI_3D	1S/C32H27O8PS2/c1-35-21-13-11-19-15-27(23-7-5-9-25(37-3)31(23)42-29(19)17-21)39-41(33,34)40-28-16-20-12-14-22(36-2)18-30(20)43-32-24(28)8-6-10-26(32)38-4/h5-18H,1-4H3,(H,33,34)
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,7,8,5,6,9,10,25,26,11,12,13,14,17,18,15,16,19,20,27,28,21,22,23,24,33,34,35,36,37,38,39,40,41,42,43/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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;s5;s6;s3;s4;s9d11;s10d12;d7;d8;s11d13;s12d14;d15s19;d16s20;s13;s14;s15d25;s16d26;;;;;;;s17s29;s18s30;s19s31;s20s32;s27;s28;s33d34s39s40;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;4.2569,7.1911,0;.7377,.6898,0;3.5192,6.5013,0;4.9146,.7195,0;-.6577,6.4716,0;.2313,-.9837,0;4.0256,8.1748,0;5.6612,.0428,0;-1.4043,7.1483,0;4.4941,-1.2472,0;-.2372,8.4383,0;3.962,.4062,0;.2949,6.7849,0;1.6999,.3997,0;2.557,6.7914,0;5.451,-.9405,0;-1.1941,8.1316,0;1.2003,-1.2778,0;3.0566,8.4689,0;3.7517,-.5772,0;.5052,7.7683,0;1.9312,-.584,0;2.3257,7.7751,0;3.3333,1.1944,0;.9236,5.9967,0;2.3292,1.193,0;1.9277,5.9981,0;7.1443,-1.305,0;-1.7251,9.7802,0;2.5611,-3.2679,0;3.554,10.128,0;1.3011,4.1572,0;2.9558,3.0339,0;6.1924,-1.6115,0;-1.9355,8.8026,0;1.6033,-2.9808,0;2.8263,9.442,0;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;-.4785,.1449,0;4.7355,7.0462,0;.6239,1.1767,0;3.633,6.0144,0;5.0185,1.2086,0;-.7616,5.9825,0;-.1333,-1.3258,0;4.3902,8.5169,0;6.1371,.1963,0;-1.8802,6.9948,0;4.3889,-1.736,0;-.132,8.9271,0;3.5499,1.645,0;.707,5.546,0;6.991,-.829,0;7.2976,-1.7809,0;7.6202,-1.1517,0;-2.2139,9.8854,0;-1.2363,9.675,0;-1.6199,10.269,0;2.7047,-2.789,0;2.4176,-3.7469,0;3.0401,-3.4115,0;3.897,9.7642,0;3.211,10.4918,0;3.9178,10.471,0;
Duplicates	CHEMBL5197375_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197375_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197375_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197375_m1.sdf