CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188247_m1 (2530211)

Formula C₃₂H₂₆O₈PS₂

MW 633.65

InChIKey YVMIXIVDPYAWFY-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 -296.47453

PM7_Total_Energy_ev -7175.41403

PM7_Electronic_Energy_ev -74017.46421

PM7_Dipole_Debye 11.68202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.522

PM7_LUMO_Energy_ev 1.842

PM7_COSMO_Area_square_ang 511.74

PM7_COSMO_Volue_cubic_ang 718.73

PM7_Electron_Affinity_ev -1.842

PM7_Ionization_Energy_ev 5.522

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -1.84

PM7_Electronigativity_ev 1.84

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 0.4597501357957632

OPENEYE_Name bis(1,10-dimethoxybenzo[b][1]benzothiepin-5-yl) phosphate

SMILES c1cc2c(c(c1)OC)Sc3c(cccc3OC)C(=C2)OP(=O)([O-])OC4=Cc5cccc(c5Sc6c4cccc6OC)OC

Canonical_SMILES COc1cccc2c1Sc1c(C=C2O[P@@](=O)(OC2=Cc3cccc(c3Sc3c2cccc3OC)OC)O)cccc1OC

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

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

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,25,26,13,14,15,16,17,18,19,20,27,28,21,22,23,24,33,34,35,36,37,38,39,40,41,42,43/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;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10;d11;d12;d13s17;d14s18;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:;6.4051,5.843,0;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;.2313,-.9837,0;6.1738,6.8267,0;5.451,-.9405,0;.9541,6.7835,0;1.6999,.3997,0;4.7052,5.4433,0;3.962,.4062,0;2.4431,5.4368,0;1.2003,-1.2778,0;5.2048,7.1208,0;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;.7029,-2.9369,0;3.844,9.111,0;3.3318,-2.5314,0;1.38,8.7389,0;4.0284,3.4854,0;2.3768,2.3576,0;1.4306,-2.2509,0;4.8019,8.8238,0;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;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;-.1333,-1.3258,0;6.5385,7.1688,0;5.8217,-1.276,0;.5834,7.119,0;2.1114,1.6431,0;4.2938,4.2,0;.3599,-2.5731,0;1.0459,-3.3007,0;.3391,-3.2799,0;3.7004,8.632,0;3.9876,9.5899,0;3.3651,9.2545,0;3.1785,-2.0555,0;3.4851,-3.0073,0;2.8559,-2.6847,0;1.7156,9.1096,0;1.0445,8.3682,0;1.0093,9.0744,0;

Duplicates CHEMBL5188247_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188247_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188247_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188247_m1.sdf

Formula	C₃₂H₂₆O₈PS₂
MW	633.65
InChIKey	YVMIXIVDPYAWFY-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	-296.47453
PM7_Total_Energy_ev	-7175.41403
PM7_Electronic_Energy_ev	-74017.46421
PM7_Dipole_Debye	11.68202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.522
PM7_LUMO_Energy_ev	1.842
PM7_COSMO_Area_square_ang	511.74
PM7_COSMO_Volue_cubic_ang	718.73
PM7_Electron_Affinity_ev	-1.842
PM7_Ionization_Energy_ev	5.522
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-1.84
PM7_Electronigativity_ev	1.84
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	0.4597501357957632
OPENEYE_Name	bis(1,10-dimethoxybenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1cc2c(c(c1)OC)Sc3c(cccc3OC)C(=C2)OP(=O)([O-])OC4=Cc5cccc(c5Sc6c4cccc6OC)OC
Canonical_SMILES	COc1cccc2c1Sc1c(C=C2O[P@@](=O)(OC2=Cc3cccc(c3Sc3c2cccc3OC)OC)O)cccc1OC
InChI	1/C32H27O8PS2/c1-35-23-13-5-9-19-17-27(21-11-7-15-25(37-3)31(21)42-29(19)23)39-41(33,34)40-28-18-20-10-6-14-24(36-2)30(20)43-32-22(28)12-8-16-26(32)38-4/h5-18H,1-4H3,(H,33,34)/p-1/fC32H26O8PS2/q-1
InChI_3D	1S/C32H27O8PS2/c1-35-23-13-5-9-19-17-27(21-11-7-15-25(37-3)31(21)42-29(19)23)39-41(33,34)40-28-18-20-10-6-14-24(36-2)30(20)43-32-22(28)12-8-16-26(32)38-4/h5-18H,1-4H3,(H,33,34)
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,25,26,13,14,15,16,17,18,19,20,27,28,21,22,23,24,33,34,35,36,37,38,39,40,41,42,43/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;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10;d11;d12;d13s17;d14s18;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:;6.4051,5.843,0;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;.2313,-.9837,0;6.1738,6.8267,0;5.451,-.9405,0;.9541,6.7835,0;1.6999,.3997,0;4.7052,5.4433,0;3.962,.4062,0;2.4431,5.4368,0;1.2003,-1.2778,0;5.2048,7.1208,0;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;.7029,-2.9369,0;3.844,9.111,0;3.3318,-2.5314,0;1.38,8.7389,0;4.0284,3.4854,0;2.3768,2.3576,0;1.4306,-2.2509,0;4.8019,8.8238,0;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;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;-.1333,-1.3258,0;6.5385,7.1688,0;5.8217,-1.276,0;.5834,7.119,0;2.1114,1.6431,0;4.2938,4.2,0;.3599,-2.5731,0;1.0459,-3.3007,0;.3391,-3.2799,0;3.7004,8.632,0;3.9876,9.5899,0;3.3651,9.2545,0;3.1785,-2.0555,0;3.4851,-3.0073,0;2.8559,-2.6847,0;1.7156,9.1096,0;1.0445,8.3682,0;1.0093,9.0744,0;
Duplicates	CHEMBL5188247_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188247_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188247_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188247_m1.sdf