CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190271_s0_t1 (2532461)

Formula C₂₈H₂₆N₃O₁₀PS

MW 627.56

InChIKey JGUWKDFMSAJECH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.84

logP 6.939

PSA 219.2

MR 160.796

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.88257

PM7_Total_Energy_ev -7652.5054

PM7_Electronic_Energy_ev -78074.65836

PM7_Dipole_Debye 4.23961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.937

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 505

PM7_COSMO_Volue_cubic_ang 677.14

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 7.937

PM7_Energy_Gap_ev 6.279

PM7_Global_Hardness_ev 3.1395

PM7_Global_Softness_ev 0.3185220576524924

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -0.784875

PM7_Electrophilicity_ev 3.665552834846313

OPENEYE_Name 4-[(~{E})-[dimethoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

SMILES c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)Nc5c(c(no5)C)C)P(=O)(OC)OC)O

Canonical_SMILES COP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OC

InChI 1/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,31-35H,1-4H3

InChI_3D 1S/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,31-35H,1-4H3/b29-28+

AuxInfo 1/0/N:24,25,26,27,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,28,30,29,31,38,39,32,33,34,35,36,40,41,37,42,43/E:(3,4)(8,9)(10,11)(37,38)(39,40)/CRV:43.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;d10s11;d12s13;s15;s20;;;s14;d20;s16w28;s21;s22;s23;;;;s21s29;s17;s18;s26;s27;s28d34s40s41;s19s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;s33;s38;s39;/rC:-.3243,-7.2507,0;-1.2828,-6.9465,0;-5.1614,-.2153,0;-4,-1.5042,0;.4223,-6.577,0;-4.4147,.4576,0;-3.2532,-.8313,0;-3.6109,-4.3685,0;-3.0721,-2.7048,0;-1.4872,-5.9619,0;-2.6529,-4.6733,0;-.7414,-5.2873,0;-1.9046,-3.9977,0;-3.8203,-3.3804,0;;-4.9503,-1.1928,0;.2104,-5.5992,0;-2.1144,-3.0173,0;-3.4568,.153,0;1.0015,0,0;-.3065,.9518,0;-2.4431,-5.6589,0;-.9516,-4.3096,0;-.5888,-.8082,0;1.5883,-.8097,0;-7.5666,-2.024,0;-7.7134,-4.8486,0;-5.4848,-2.8403,0;1.3133,.9518,0;-5.6931,-1.8623,0;-1.9711,1.4919,0;-3.1837,-6.3308,0;.3487,-3.1385,0;-5.5583,-4.2526,0;-3.3834,1.5653,0;-2.0445,.0796,0;.5008,1.5426,0;.9531,-4.9295,0;-1.3713,-2.3482,0;-6.8971,-2.7669,0;-6.9706,-4.1792,0;-6.2277,-3.5097,0;-2.7139,.8225,0;-.2184,-7.7393,0;-1.654,-7.2814,0;-5.6372,-.0617,0;-3.8965,-1.9934,0;.8982,-6.7303,0;-4.5203,.9463,0;-2.7781,-.987,0;-3.9815,-4.7041,0;-3.1761,-2.2157,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-7.938,-2.3587,0;-7.1951,-1.6893,0;-7.9013,-1.6526,0;-7.3787,-5.2201,0;-8.0482,-4.4772,0;-8.0849,-5.1833,0;-2.0752,1.9809,0;-3.078,-6.8194,0;.2447,-2.6494,0;.8488,-4.4405,0;-.8958,-2.5027,0;

Duplicates CHEMBL5190271_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t1.sdf

Formula	C₂₈H₂₆N₃O₁₀PS
MW	627.56
InChIKey	JGUWKDFMSAJECH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.84
logP	6.939
PSA	219.2
MR	160.796
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.88257
PM7_Total_Energy_ev	-7652.5054
PM7_Electronic_Energy_ev	-78074.65836
PM7_Dipole_Debye	4.23961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.937
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	505
PM7_COSMO_Volue_cubic_ang	677.14
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	7.937
PM7_Energy_Gap_ev	6.279
PM7_Global_Hardness_ev	3.1395
PM7_Global_Softness_ev	0.3185220576524924
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-0.784875
PM7_Electrophilicity_ev	3.665552834846313
OPENEYE_Name	4-[(~{E})-[dimethoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)Nc5c(c(no5)C)C)P(=O)(OC)OC)O
Canonical_SMILES	COP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OC
InChI	1/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,31-35H,1-4H3
InChI_3D	1S/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,31-35H,1-4H3/b29-28+
AuxInfo	1/0/N:24,25,26,27,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,28,30,29,31,38,39,32,33,34,35,36,40,41,37,42,43/E:(3,4)(8,9)(10,11)(37,38)(39,40)/CRV:43.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;d10s11;d12s13;s15;s20;;;s14;d20;s16w28;s21;s22;s23;;;;s21s29;s17;s18;s26;s27;s28d34s40s41;s19s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;s33;s38;s39;/rC:-.3243,-7.2507,0;-1.2828,-6.9465,0;-5.1614,-.2153,0;-4,-1.5042,0;.4223,-6.577,0;-4.4147,.4576,0;-3.2532,-.8313,0;-3.6109,-4.3685,0;-3.0721,-2.7048,0;-1.4872,-5.9619,0;-2.6529,-4.6733,0;-.7414,-5.2873,0;-1.9046,-3.9977,0;-3.8203,-3.3804,0;;-4.9503,-1.1928,0;.2104,-5.5992,0;-2.1144,-3.0173,0;-3.4568,.153,0;1.0015,0,0;-.3065,.9518,0;-2.4431,-5.6589,0;-.9516,-4.3096,0;-.5888,-.8082,0;1.5883,-.8097,0;-7.5666,-2.024,0;-7.7134,-4.8486,0;-5.4848,-2.8403,0;1.3133,.9518,0;-5.6931,-1.8623,0;-1.9711,1.4919,0;-3.1837,-6.3308,0;.3487,-3.1385,0;-5.5583,-4.2526,0;-3.3834,1.5653,0;-2.0445,.0796,0;.5008,1.5426,0;.9531,-4.9295,0;-1.3713,-2.3482,0;-6.8971,-2.7669,0;-6.9706,-4.1792,0;-6.2277,-3.5097,0;-2.7139,.8225,0;-.2184,-7.7393,0;-1.654,-7.2814,0;-5.6372,-.0617,0;-3.8965,-1.9934,0;.8982,-6.7303,0;-4.5203,.9463,0;-2.7781,-.987,0;-3.9815,-4.7041,0;-3.1761,-2.2157,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-7.938,-2.3587,0;-7.1951,-1.6893,0;-7.9013,-1.6526,0;-7.3787,-5.2201,0;-8.0482,-4.4772,0;-8.0849,-5.1833,0;-2.0752,1.9809,0;-3.078,-6.8194,0;.2447,-2.6494,0;.8488,-4.4405,0;-.8958,-2.5027,0;
Duplicates	CHEMBL5190271_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t1.sdf