CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188871_s0_t1 (2530882)

Formula C₃₂H₃₄N₃O₉PS₂

MW 699.73

InChIKey YDGMAKJOGCYLQZ-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 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.55

logP 9.1313

PSA 234.3

MR 185.317

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.51857

PM7_Total_Energy_ev -8135.18161

PM7_Electronic_Energy_ev -88139.64576

PM7_Dipole_Debye 4.4559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.892

PM7_LUMO_Energy_ev -1.582

PM7_COSMO_Area_square_ang 593.64

PM7_COSMO_Volue_cubic_ang 803.11

PM7_Electron_Affinity_ev 1.582

PM7_Ionization_Energy_ev 7.892

PM7_Energy_Gap_ev 6.31

PM7_Global_Hardness_ev 3.155

PM7_Global_Softness_ev 0.31695721077654515

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.78875

PM7_Electrophilicity_ev 3.556128209191759

OPENEYE_Name 4-[(~{E})-[dibutoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]-~{N}-thiazol-2-yl-benzenesulfonamide

SMILES c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)Nc5nccs5)P(=O)(OCCCC)OCCCC)O

Canonical_SMILES CCCCOP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)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/h7-14,17-19,36-39H,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/h7-14,17-19,36-39H,3-6,15-16H2,1-2H3,(H,33,35)/b34-31+

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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;s12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;d12s13;d14s15;;;s24;s25;s26;s27;s28;s29;s16;s10d21;s17w32;s21;s22;s23;;;;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;s35;s36;s37;s41;s42;/rC:.6098,-7.4814,0;1.5685,-7.1781,0;5.4534,-.4505,0;4.2907,-1.7383,0;-.1362,-6.807,0;4.7072,.2231,0;3.5446,-1.0647,0;3.899,-4.6023,0;3.3617,-2.938,0;;-.3065,.9519,0;1.7738,-6.1937,0;2.9407,-4.9061,0;1.0287,-5.5184,0;2.1931,-4.2299,0;4.1093,-3.6143,0;5.2413,-1.4278,0;.0766,-5.8294,0;2.4038,-3.2497,0;3.7491,-.0806,0;1.3131,.9519,0;2.73,-5.8915,0;1.2398,-4.5409,0;9.8672,-.0346,0;10.2279,-7.0965,0;9.1971,-.7769,0;9.4856,-6.4264,0;8.527,-1.5191,0;8.7434,-5.7562,0;7.8568,-2.2614,0;8.0011,-5.0861,0;5.7744,-3.0758,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;3.4701,-6.5641,0;.4974,-3.871,0;5.8465,-4.4881,0;3.6769,1.3318,0;2.3367,-.1527,0;-.6655,-5.159,0;1.6613,-2.5799,0;7.1867,-3.0036,0;7.2589,-4.416,0;6.5166,-3.7459,0;.5007,1.5426,0;3.0068,.5895,0;.5035,-7.97,0;1.9394,-7.5134,0;5.9293,-.2973,0;4.1868,-2.2274,0;-.6122,-6.9599,0;4.8133,.7117,0;3.0693,-1.22,0;4.2693,-4.9382,0;3.4662,-2.449,0;-.2944,-.4041,0;-.7821,1.1062,0;10.2383,-.3697,0;9.4961,.3005,0;10.2023,.3365,0;9.8928,-7.4676,0;10.563,-6.7253,0;10.599,-7.4315,0;8.8259,-.4418,0;9.5682,-1.1119,0;9.8207,-6.0552,0;9.1506,-6.7975,0;8.1558,-1.1841,0;8.8981,-1.8542,0;9.0784,-5.3851,0;8.4083,-6.1274,0;7.4857,-1.9263,0;8.228,-2.5964,0;8.3362,-4.715,0;7.6661,-5.4572,0;2.3692,1.7486,0;3.3638,-7.0527,0;.6018,-3.3821,0;-.5607,-4.6701,0;1.7657,-2.0909,0;

Duplicates CHEMBL5188871_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t1.sdf

Formula	C₃₂H₃₄N₃O₉PS₂
MW	699.73
InChIKey	YDGMAKJOGCYLQZ-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	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.55
logP	9.1313
PSA	234.3
MR	185.317
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.51857
PM7_Total_Energy_ev	-8135.18161
PM7_Electronic_Energy_ev	-88139.64576
PM7_Dipole_Debye	4.4559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.892
PM7_LUMO_Energy_ev	-1.582
PM7_COSMO_Area_square_ang	593.64
PM7_COSMO_Volue_cubic_ang	803.11
PM7_Electron_Affinity_ev	1.582
PM7_Ionization_Energy_ev	7.892
PM7_Energy_Gap_ev	6.31
PM7_Global_Hardness_ev	3.155
PM7_Global_Softness_ev	0.31695721077654515
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.78875
PM7_Electrophilicity_ev	3.556128209191759
OPENEYE_Name	4-[(~{E})-[dibutoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]-~{N}-thiazol-2-yl-benzenesulfonamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)Nc5nccs5)P(=O)(OCCCC)OCCCC)O
Canonical_SMILES	CCCCOP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)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/h7-14,17-19,36-39H,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/h7-14,17-19,36-39H,3-6,15-16H2,1-2H3,(H,33,35)/b34-31+
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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;s12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;d12s13;d14s15;;;s24;s25;s26;s27;s28;s29;s16;s10d21;s17w32;s21;s22;s23;;;;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;s35;s36;s37;s41;s42;/rC:.6098,-7.4814,0;1.5685,-7.1781,0;5.4534,-.4505,0;4.2907,-1.7383,0;-.1362,-6.807,0;4.7072,.2231,0;3.5446,-1.0647,0;3.899,-4.6023,0;3.3617,-2.938,0;;-.3065,.9519,0;1.7738,-6.1937,0;2.9407,-4.9061,0;1.0287,-5.5184,0;2.1931,-4.2299,0;4.1093,-3.6143,0;5.2413,-1.4278,0;.0766,-5.8294,0;2.4038,-3.2497,0;3.7491,-.0806,0;1.3131,.9519,0;2.73,-5.8915,0;1.2398,-4.5409,0;9.8672,-.0346,0;10.2279,-7.0965,0;9.1971,-.7769,0;9.4856,-6.4264,0;8.527,-1.5191,0;8.7434,-5.7562,0;7.8568,-2.2614,0;8.0011,-5.0861,0;5.7744,-3.0758,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;3.4701,-6.5641,0;.4974,-3.871,0;5.8465,-4.4881,0;3.6769,1.3318,0;2.3367,-.1527,0;-.6655,-5.159,0;1.6613,-2.5799,0;7.1867,-3.0036,0;7.2589,-4.416,0;6.5166,-3.7459,0;.5007,1.5426,0;3.0068,.5895,0;.5035,-7.97,0;1.9394,-7.5134,0;5.9293,-.2973,0;4.1868,-2.2274,0;-.6122,-6.9599,0;4.8133,.7117,0;3.0693,-1.22,0;4.2693,-4.9382,0;3.4662,-2.449,0;-.2944,-.4041,0;-.7821,1.1062,0;10.2383,-.3697,0;9.4961,.3005,0;10.2023,.3365,0;9.8928,-7.4676,0;10.563,-6.7253,0;10.599,-7.4315,0;8.8259,-.4418,0;9.5682,-1.1119,0;9.8207,-6.0552,0;9.1506,-6.7975,0;8.1558,-1.1841,0;8.8981,-1.8542,0;9.0784,-5.3851,0;8.4083,-6.1274,0;7.4857,-1.9263,0;8.228,-2.5964,0;8.3362,-4.715,0;7.6661,-5.4572,0;2.3692,1.7486,0;3.3638,-7.0527,0;.6018,-3.3821,0;-.5607,-4.6701,0;1.7657,-2.0909,0;
Duplicates	CHEMBL5188871_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188871_s0_t1.sdf