CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188871_s0_t0 (2530881)

Formula C₃₂H₃₄N₃O₉PS₂

MW 699.73

InChIKey HLGFGMZDAHQAEE-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.87

logP 8.2945

PSA 227.65

MR 179.663

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.93663

PM7_Total_Energy_ev -8135.63785

PM7_Electronic_Energy_ev -87309.79036

PM7_Dipole_Debye 7.51861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -2.167

PM7_COSMO_Area_square_ang 593.97

PM7_COSMO_Volue_cubic_ang 783.65

PM7_Electron_Affinity_ev 2.167

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 6.68

PM7_Global_Hardness_ev 3.34

PM7_Global_Softness_ev 0.2994011976047904

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -0.835

PM7_Electrophilicity_ev 4.539977395209581

OPENEYE_Name 4-[[(~{R})-dibutoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl]amino]-~{N}-thiazol-2-yl-benzenesulfonamide

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5nccs5)P(=O)(OCCCC)OCCCC)C2=O

Canonical_SMILES CCCCOP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)OCCCC

InChI 1/C32H34N3O9PS2/c1-3-5-15-43-45(40,44-16-6-4-2)31(34-21-10-12-22(13-11-21)47(41,42)35-32-33-14-17-46-32)20-18-24-28(26(37)19-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-14,17-19,31,34,36-37H,3-6,15-16H2,1-2H3,(H,33,35)/f/h35H

InChI_3D 1S/C32H34N3O9PS2/c1-3-5-15-43-45(40,44-16-6-4-2)31(34-21-10-12-22(13-11-21)47(41,42)35-32-33-14-17-46-32)20-18-24-28(26(37)19-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-14,17-19,31,34,36-37H,3-6,15-16H2,1-2H3,(H,33,35)/t31-/m1/s1

AuxInfo 1/1/N:24,25,26,27,28,29,1,2,5,3,4,6,7,10,30,31,11,8,9,16,17,20,12,13,18,19,14,15,22,23,32,21,33,34,35,41,42,36,37,38,39,40,43,44,45,46,47/E:(1,2)(3,4)(5,6)(10,11)(12,13)(15,16)(41,42)(43,44)/F:m/E:m/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;d12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;s12s13;s14s15;;;s24;s25;s26;s27;s28;s29;s16;s10d21;s17s32;s21;d22;d23;;;;s18;s19;s30;s31;s32d38s43s44;s11s21;s20s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;s41;s42;/rC:12.4498,-1.8427,0;11.4679,-1.626,0;5.4534,-.4505,0;4.2907,-1.7383,0;12.7587,-2.7997,0;4.7072,.2231,0;3.5446,-1.0647,0;8.1617,-2.6915,0;7.7949,-4.4014,0;;-.3065,.9519,0;10.7979,-2.3758,0;9.1435,-2.9074,0;11.1055,-3.3332,0;9.4529,-3.8669,0;7.4856,-3.4419,0;5.2413,-1.4278,0;12.0856,-3.54,0;8.7803,-4.6104,0;3.7491,-.0806,0;1.3131,.9519,0;9.8187,-2.1594,0;10.434,-4.0742,0;.6758,-3.0076,0;4.5191,-8.943,0;1.6537,-3.2168,0;4.7283,-7.9651,0;2.6315,-3.426,0;4.9375,-6.9873,0;3.6094,-3.6352,0;5.1467,-6.0094,0;5.7744,-3.0758,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;9.5141,-1.2069,0;10.742,-5.0256,0;6.543,-4.2628,0;3.6769,1.3318,0;2.3367,-.1527,0;12.3931,-4.4915,0;9.0884,-5.5618,0;4.5873,-3.8444,0;5.3559,-5.0315,0;5.5651,-4.0536,0;.5007,1.5426,0;3.0068,.5895,0;12.7862,-1.4727,0;11.3143,-1.1501,0;5.9293,-.2973,0;4.1868,-2.2274,0;13.2474,-2.9053,0;4.8133,.7117,0;3.0693,-1.22,0;8.009,-2.2154,0;7.46,-4.7726,0;-.2944,-.4041,0;-.7821,1.1062,0;.7804,-2.5187,0;.5712,-3.4965,0;.1869,-2.903,0;4.0302,-8.8384,0;5.008,-9.0476,0;4.4145,-9.4319,0;1.5491,-3.7057,0;1.7583,-2.7279,0;4.2394,-7.8605,0;5.2172,-8.0697,0;2.5269,-3.9149,0;2.7361,-2.9371,0;4.4486,-6.8826,0;5.4265,-7.0919,0;3.5048,-4.1242,0;3.714,-3.1463,0;4.6578,-5.9048,0;5.6357,-6.114,0;5.2854,-2.9712,0;6.4593,-1.944,0;2.3692,1.7486,0;12.882,-4.5963,0;8.7535,-5.933,0;

Duplicates CHEMBL5188871_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t0.sdf

Formula	C₃₂H₃₄N₃O₉PS₂
MW	699.73
InChIKey	HLGFGMZDAHQAEE-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.87
logP	8.2945
PSA	227.65
MR	179.663
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.93663
PM7_Total_Energy_ev	-8135.63785
PM7_Electronic_Energy_ev	-87309.79036
PM7_Dipole_Debye	7.51861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-2.167
PM7_COSMO_Area_square_ang	593.97
PM7_COSMO_Volue_cubic_ang	783.65
PM7_Electron_Affinity_ev	2.167
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	6.68
PM7_Global_Hardness_ev	3.34
PM7_Global_Softness_ev	0.2994011976047904
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-0.835
PM7_Electrophilicity_ev	4.539977395209581
OPENEYE_Name	4-[[(~{R})-dibutoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl]amino]-~{N}-thiazol-2-yl-benzenesulfonamide
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5nccs5)P(=O)(OCCCC)OCCCC)C2=O
Canonical_SMILES	CCCCOP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)OCCCC
InChI	1/C32H34N3O9PS2/c1-3-5-15-43-45(40,44-16-6-4-2)31(34-21-10-12-22(13-11-21)47(41,42)35-32-33-14-17-46-32)20-18-24-28(26(37)19-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-14,17-19,31,34,36-37H,3-6,15-16H2,1-2H3,(H,33,35)/f/h35H
InChI_3D	1S/C32H34N3O9PS2/c1-3-5-15-43-45(40,44-16-6-4-2)31(34-21-10-12-22(13-11-21)47(41,42)35-32-33-14-17-46-32)20-18-24-28(26(37)19-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-14,17-19,31,34,36-37H,3-6,15-16H2,1-2H3,(H,33,35)/t31-/m1/s1
AuxInfo	1/1/N:24,25,26,27,28,29,1,2,5,3,4,6,7,10,30,31,11,8,9,16,17,20,12,13,18,19,14,15,22,23,32,21,33,34,35,41,42,36,37,38,39,40,43,44,45,46,47/E:(1,2)(3,4)(5,6)(10,11)(12,13)(15,16)(41,42)(43,44)/F:m/E:m/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;d12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;s12s13;s14s15;;;s24;s25;s26;s27;s28;s29;s16;s10d21;s17s32;s21;d22;d23;;;;s18;s19;s30;s31;s32d38s43s44;s11s21;s20s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;s41;s42;/rC:12.4498,-1.8427,0;11.4679,-1.626,0;5.4534,-.4505,0;4.2907,-1.7383,0;12.7587,-2.7997,0;4.7072,.2231,0;3.5446,-1.0647,0;8.1617,-2.6915,0;7.7949,-4.4014,0;;-.3065,.9519,0;10.7979,-2.3758,0;9.1435,-2.9074,0;11.1055,-3.3332,0;9.4529,-3.8669,0;7.4856,-3.4419,0;5.2413,-1.4278,0;12.0856,-3.54,0;8.7803,-4.6104,0;3.7491,-.0806,0;1.3131,.9519,0;9.8187,-2.1594,0;10.434,-4.0742,0;.6758,-3.0076,0;4.5191,-8.943,0;1.6537,-3.2168,0;4.7283,-7.9651,0;2.6315,-3.426,0;4.9375,-6.9873,0;3.6094,-3.6352,0;5.1467,-6.0094,0;5.7744,-3.0758,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;9.5141,-1.2069,0;10.742,-5.0256,0;6.543,-4.2628,0;3.6769,1.3318,0;2.3367,-.1527,0;12.3931,-4.4915,0;9.0884,-5.5618,0;4.5873,-3.8444,0;5.3559,-5.0315,0;5.5651,-4.0536,0;.5007,1.5426,0;3.0068,.5895,0;12.7862,-1.4727,0;11.3143,-1.1501,0;5.9293,-.2973,0;4.1868,-2.2274,0;13.2474,-2.9053,0;4.8133,.7117,0;3.0693,-1.22,0;8.009,-2.2154,0;7.46,-4.7726,0;-.2944,-.4041,0;-.7821,1.1062,0;.7804,-2.5187,0;.5712,-3.4965,0;.1869,-2.903,0;4.0302,-8.8384,0;5.008,-9.0476,0;4.4145,-9.4319,0;1.5491,-3.7057,0;1.7583,-2.7279,0;4.2394,-7.8605,0;5.2172,-8.0697,0;2.5269,-3.9149,0;2.7361,-2.9371,0;4.4486,-6.8826,0;5.4265,-7.0919,0;3.5048,-4.1242,0;3.714,-3.1463,0;4.6578,-5.9048,0;5.6357,-6.114,0;5.2854,-2.9712,0;6.4593,-1.944,0;2.3692,1.7486,0;12.882,-4.5963,0;8.7535,-5.933,0;
Duplicates	CHEMBL5188871_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t0.sdf