CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196743_s0_t0 (2539564)

Formula C₃₀H₃₀N₃O₉PS₂

MW 671.68

InChIKey DPAOQYKYWXWXHJ-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 13

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 4.96

logP 7.5111

PSA 227.65

MR 170.049

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.43267

PM7_Total_Energy_ev -7836.11539

PM7_Electronic_Energy_ev -82129.21743

PM7_Dipole_Debye 9.13124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -2.176

PM7_COSMO_Area_square_ang 550.65

PM7_COSMO_Volue_cubic_ang 751.12

PM7_Electron_Affinity_ev 2.176

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 6.698

PM7_Global_Hardness_ev 3.349

PM7_Global_Softness_ev 0.2985965959988056

PM7_Chemical_Potential_ev -5.525

PM7_Electronigativity_ev 5.525

PM7_Back_Donation_Energy_ev -0.83725

PM7_Electrophilicity_ev 4.55742385786802

OPENEYE_Name 4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-diisopropoxyphosphoryl-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)(OC(C)C)OC(C)C)C2=O

Canonical_SMILES CC(OP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)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/h5-17,29,32,34-35H,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/h5-17,29,32,34-35H,1-4H3,(H,31,33)/t29-/m1/s1

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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;d12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;s12s13;s14s15;;;;;s16;s24s25;s26s27;s10d21;s17s28;s21;d22;d23;;;;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;s28;s29;s30;s32;s33;s39;s40;/rC:10.7088,-4.1492,0;9.9581,-3.4802,0;5.483,.7066,0;5.846,2.4032,0;11.6654,-3.8391,0;4.5,.9169,0;4.863,2.6135,0;8.8856,-.1763,0;10.0567,1.1224,0;;-.3065,.9519,0;10.1735,-2.498,0;9.6356,-.8457,0;11.1297,-2.1867,0;10.5945,-.5345,0;9.0979,.8112,0;6.151,1.4508,0;11.8713,-2.86,0;10.8033,.446,0;4.1851,1.8714,0;1.3131,.9519,0;9.4247,-1.831,0;11.3371,-1.2084,0;6.2423,4.7365,0;7.6547,4.8086,0;10.4794,4.9529,0;10.5516,3.5405,0;7.7989,1.9839,0;6.9846,4.0663,0;9.8093,4.2106,0;1.0014,0,0;7.1288,1.2416,0;2.2646,1.2597,0;8.4742,-2.1419,0;12.2886,-.9009,0;9.2113,2.056,0;1.4959,2.4467,0;2.683,3.2154,0;12.8227,-2.552,0;11.7549,.7534,0;7.7268,3.3962,0;9.1392,3.4684,0;8.4691,2.7261,0;.5007,1.5426,0;2.4738,2.2375,0;10.6059,-4.6385,0;9.4825,-3.6344,0;5.6375,.2311,0;6.1816,2.7738,0;12.0372,-4.1734,0;4.1661,.5448,0;4.7105,3.0897,0;8.4102,-.3313,0;10.1615,1.6113,0;-.2944,-.4041,0;-.7821,1.1062,0;6.5774,5.1076,0;5.9072,4.3653,0;5.8712,5.0715,0;8.0258,4.4735,0;7.2835,5.1437,0;7.9897,5.1797,0;10.8505,4.6178,0;10.1083,5.2879,0;10.8145,5.324,0;10.2165,3.1694,0;10.8866,3.9116,0;10.9227,3.2055,0;7.4278,2.3189,0;6.6495,3.6952,0;9.4382,4.5457,0;7.2827,.7659,0;2.6357,.9246,0;12.9271,-2.063,0;12.1259,.4182,0;

Duplicates CHEMBL5196743_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t0.sdf

Formula	C₃₀H₃₀N₃O₉PS₂
MW	671.68
InChIKey	DPAOQYKYWXWXHJ-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	13
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	4.96
logP	7.5111
PSA	227.65
MR	170.049
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.43267
PM7_Total_Energy_ev	-7836.11539
PM7_Electronic_Energy_ev	-82129.21743
PM7_Dipole_Debye	9.13124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-2.176
PM7_COSMO_Area_square_ang	550.65
PM7_COSMO_Volue_cubic_ang	751.12
PM7_Electron_Affinity_ev	2.176
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	6.698
PM7_Global_Hardness_ev	3.349
PM7_Global_Softness_ev	0.2985965959988056
PM7_Chemical_Potential_ev	-5.525
PM7_Electronigativity_ev	5.525
PM7_Back_Donation_Energy_ev	-0.83725
PM7_Electrophilicity_ev	4.55742385786802
OPENEYE_Name	4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-diisopropoxyphosphoryl-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)(OC(C)C)OC(C)C)C2=O
Canonical_SMILES	CC(OP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)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/h5-17,29,32,34-35H,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/h5-17,29,32,34-35H,1-4H3,(H,31,33)/t29-/m1/s1
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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;d12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;s12s13;s14s15;;;;;s16;s24s25;s26s27;s10d21;s17s28;s21;d22;d23;;;;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;s28;s29;s30;s32;s33;s39;s40;/rC:10.7088,-4.1492,0;9.9581,-3.4802,0;5.483,.7066,0;5.846,2.4032,0;11.6654,-3.8391,0;4.5,.9169,0;4.863,2.6135,0;8.8856,-.1763,0;10.0567,1.1224,0;;-.3065,.9519,0;10.1735,-2.498,0;9.6356,-.8457,0;11.1297,-2.1867,0;10.5945,-.5345,0;9.0979,.8112,0;6.151,1.4508,0;11.8713,-2.86,0;10.8033,.446,0;4.1851,1.8714,0;1.3131,.9519,0;9.4247,-1.831,0;11.3371,-1.2084,0;6.2423,4.7365,0;7.6547,4.8086,0;10.4794,4.9529,0;10.5516,3.5405,0;7.7989,1.9839,0;6.9846,4.0663,0;9.8093,4.2106,0;1.0014,0,0;7.1288,1.2416,0;2.2646,1.2597,0;8.4742,-2.1419,0;12.2886,-.9009,0;9.2113,2.056,0;1.4959,2.4467,0;2.683,3.2154,0;12.8227,-2.552,0;11.7549,.7534,0;7.7268,3.3962,0;9.1392,3.4684,0;8.4691,2.7261,0;.5007,1.5426,0;2.4738,2.2375,0;10.6059,-4.6385,0;9.4825,-3.6344,0;5.6375,.2311,0;6.1816,2.7738,0;12.0372,-4.1734,0;4.1661,.5448,0;4.7105,3.0897,0;8.4102,-.3313,0;10.1615,1.6113,0;-.2944,-.4041,0;-.7821,1.1062,0;6.5774,5.1076,0;5.9072,4.3653,0;5.8712,5.0715,0;8.0258,4.4735,0;7.2835,5.1437,0;7.9897,5.1797,0;10.8505,4.6178,0;10.1083,5.2879,0;10.8145,5.324,0;10.2165,3.1694,0;10.8866,3.9116,0;10.9227,3.2055,0;7.4278,2.3189,0;6.6495,3.6952,0;9.4382,4.5457,0;7.2827,.7659,0;2.6357,.9246,0;12.9271,-2.063,0;12.1259,.4182,0;
Duplicates	CHEMBL5196743_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196743_s0_t0.sdf