CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196743_s0_t1 (2539565)

Formula C₃₀H₃₀N₃O₉PS₂

MW 671.68

InChIKey KFRXQWAGYRAMJT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 4.64

logP 8.3479

PSA 234.3

MR 175.703

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.85269

PM7_Total_Energy_ev -7835.45127

PM7_Electronic_Energy_ev -82806.97699

PM7_Dipole_Debye 1.29251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.786

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 545.72

PM7_COSMO_Volue_cubic_ang 739.89

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 7.786

PM7_Energy_Gap_ev 6.306

PM7_Global_Hardness_ev 3.153

PM7_Global_Softness_ev 0.3171582619727244

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.78825

PM7_Electrophilicity_ev 3.4038517285125276

OPENEYE_Name 4-[(~{E})-[diisopropoxyphosphoryl-(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)(OC(C)C)OC(C)C)O

Canonical_SMILES CC(OP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OC(C)C)C

InChI 1/C30H30N3O9PS2/c1-16(2)41-43(38,42-17(3)4)29(32-19-8-10-20(11-9-19)45(39,40)33-30-31-12-13-44-30)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)6-5-7-23(25)34/h5-17,34-37H,1-4H3,(H,31,33)/f/h33H

InChI_3D 1S/C30H30N3O9PS2/c1-16(2)41-43(38,42-17(3)4)29(32-19-8-10-20(11-9-19)45(39,40)33-30-31-12-13-44-30)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)6-5-7-23(25)34/h5-17,34-37H,1-4H3,(H,31,33)/b32-29+

AuxInfo 1/1/N:24,25,26,27,1,2,5,3,4,6,7,10,11,8,9,29,30,16,17,20,12,13,18,19,14,15,22,23,28,21,31,32,33,39,40,34,35,36,37,38,41,42,43,44,45/E:(1,2,3,4)(8,9)(10,11)(16,17)(39,40)(41,42)/F:m/E:m/CRV:45.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;s12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;d12s13;d14s15;;;;;s16;s24s25;s26s27;s10d21;s17w28;s21;s22;s23;;;;s18;s19;s29;s30;s28d36s41s42;s11s21;s20s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s33;s34;s35;s39;s40;/rC:10.7915,3.7964,0;10.5875,2.8118,0;4.2907,-1.7383,0;5.4534,-.4505,0;10.0447,4.4698,0;3.5446,-1.0647,0;4.7072,.2231,0;8.2625,.231,0;6.5522,.5959,0;;-.3065,.9519,0;9.6292,2.5072,0;8.4672,1.2152,0;8.8814,3.1797,0;7.7183,1.8901,0;7.3011,-.0789,0;5.2413,-1.4278,0;9.0938,4.1586,0;6.7647,1.5806,0;3.7491,-.0806,0;1.3131,.9519,0;9.426,1.5252,0;7.9305,2.8701,0;5.6669,-4.687,0;5.5948,-3.2747,0;9.8319,-3.0582,0;8.4917,-4.5427,0;6.935,-1.7901,0;6.3371,-3.9448,0;9.1618,-3.8005,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;10.1704,.8576,0;7.1885,3.5404,0;8.3474,-1.718,0;3.6769,1.3318,0;2.3367,-.1527,0;8.3513,4.8284,0;6.0227,2.251,0;7.0072,-3.2025,0;8.4195,-3.1304,0;7.6773,-2.4603,0;.5007,1.5426,0;3.0068,.5895,0;11.2667,3.952,0;10.9588,2.477,0;4.1868,-2.2274,0;5.9293,-.2973,0;10.1483,4.9589,0;3.0693,-1.22,0;4.8133,.7117,0;8.6344,-.1032,0;6.0764,.4422,0;-.2944,-.4041,0;-.7821,1.1062,0;6.0381,-5.0221,0;5.2958,-4.352,0;5.3319,-5.0582,0;5.2597,-3.6458,0;5.9299,-2.9035,0;5.2237,-2.9396,0;10.203,-3.3933,0;9.4608,-2.7232,0;10.167,-2.6871,0;8.1206,-4.2077,0;8.8628,-4.8778,0;8.1566,-4.9139,0;6.7082,-4.2798,0;9.5329,-4.1356,0;2.3692,1.7486,0;10.6457,1.013,0;6.7127,3.3867,0;7.8756,4.6744,0;5.5469,2.0973,0;

Duplicates CHEMBL5196743_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t1.sdf

Formula	C₃₀H₃₀N₃O₉PS₂
MW	671.68
InChIKey	KFRXQWAGYRAMJT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	4.64
logP	8.3479
PSA	234.3
MR	175.703
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.85269
PM7_Total_Energy_ev	-7835.45127
PM7_Electronic_Energy_ev	-82806.97699
PM7_Dipole_Debye	1.29251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.786
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	545.72
PM7_COSMO_Volue_cubic_ang	739.89
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	7.786
PM7_Energy_Gap_ev	6.306
PM7_Global_Hardness_ev	3.153
PM7_Global_Softness_ev	0.3171582619727244
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.78825
PM7_Electrophilicity_ev	3.4038517285125276
OPENEYE_Name	4-[(~{E})-[diisopropoxyphosphoryl-(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)(OC(C)C)OC(C)C)O
Canonical_SMILES	CC(OP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OC(C)C)C
InChI	1/C30H30N3O9PS2/c1-16(2)41-43(38,42-17(3)4)29(32-19-8-10-20(11-9-19)45(39,40)33-30-31-12-13-44-30)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)6-5-7-23(25)34/h5-17,34-37H,1-4H3,(H,31,33)/f/h33H
InChI_3D	1S/C30H30N3O9PS2/c1-16(2)41-43(38,42-17(3)4)29(32-19-8-10-20(11-9-19)45(39,40)33-30-31-12-13-44-30)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)6-5-7-23(25)34/h5-17,34-37H,1-4H3,(H,31,33)/b32-29+
AuxInfo	1/1/N:24,25,26,27,1,2,5,3,4,6,7,10,11,8,9,29,30,16,17,20,12,13,18,19,14,15,22,23,28,21,31,32,33,39,40,34,35,36,37,38,41,42,43,44,45/E:(1,2,3,4)(8,9)(10,11)(16,17)(39,40)(41,42)/F:m/E:m/CRV:45.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;s12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;d12s13;d14s15;;;;;s16;s24s25;s26s27;s10d21;s17w28;s21;s22;s23;;;;s18;s19;s29;s30;s28d36s41s42;s11s21;s20s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s33;s34;s35;s39;s40;/rC:10.7915,3.7964,0;10.5875,2.8118,0;4.2907,-1.7383,0;5.4534,-.4505,0;10.0447,4.4698,0;3.5446,-1.0647,0;4.7072,.2231,0;8.2625,.231,0;6.5522,.5959,0;;-.3065,.9519,0;9.6292,2.5072,0;8.4672,1.2152,0;8.8814,3.1797,0;7.7183,1.8901,0;7.3011,-.0789,0;5.2413,-1.4278,0;9.0938,4.1586,0;6.7647,1.5806,0;3.7491,-.0806,0;1.3131,.9519,0;9.426,1.5252,0;7.9305,2.8701,0;5.6669,-4.687,0;5.5948,-3.2747,0;9.8319,-3.0582,0;8.4917,-4.5427,0;6.935,-1.7901,0;6.3371,-3.9448,0;9.1618,-3.8005,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;10.1704,.8576,0;7.1885,3.5404,0;8.3474,-1.718,0;3.6769,1.3318,0;2.3367,-.1527,0;8.3513,4.8284,0;6.0227,2.251,0;7.0072,-3.2025,0;8.4195,-3.1304,0;7.6773,-2.4603,0;.5007,1.5426,0;3.0068,.5895,0;11.2667,3.952,0;10.9588,2.477,0;4.1868,-2.2274,0;5.9293,-.2973,0;10.1483,4.9589,0;3.0693,-1.22,0;4.8133,.7117,0;8.6344,-.1032,0;6.0764,.4422,0;-.2944,-.4041,0;-.7821,1.1062,0;6.0381,-5.0221,0;5.2958,-4.352,0;5.3319,-5.0582,0;5.2597,-3.6458,0;5.9299,-2.9035,0;5.2237,-2.9396,0;10.203,-3.3933,0;9.4608,-2.7232,0;10.167,-2.6871,0;8.1206,-4.2077,0;8.8628,-4.8778,0;8.1566,-4.9139,0;6.7082,-4.2798,0;9.5329,-4.1356,0;2.3692,1.7486,0;10.6457,1.013,0;6.7127,3.3867,0;7.8756,4.6744,0;5.5469,2.0973,0;
Duplicates	CHEMBL5196743_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t1.sdf