CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194258_s0_t1 (2536857)

Formula C₃₀H₃₀N₃O₁₀PS

MW 655.61

InChIKey YQXYWWONXFCQQB-UHFFFAOYNA-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 3

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 3.64

logP 7.7192

PSA 219.2

MR 170.41

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.4988

PM7_Total_Energy_ev -7952.69645

PM7_Electronic_Energy_ev -84408.6208

PM7_Dipole_Debye 4.2447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.937

PM7_LUMO_Energy_ev -1.655

PM7_COSMO_Area_square_ang 535.77

PM7_COSMO_Volue_cubic_ang 726.47

PM7_Electron_Affinity_ev 1.655

PM7_Ionization_Energy_ev 7.937

PM7_Energy_Gap_ev 6.282

PM7_Global_Hardness_ev 3.141

PM7_Global_Softness_ev 0.3183699458771092

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.78525

PM7_Electrophilicity_ev 3.6615116205030245

OPENEYE_Name 4-[(~{E})-[diethoxyphosphoryl-(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)(OCC)OCC)O

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

InChI 1/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,33-37H,5-6H2,1-4H3

InChI_3D 1S/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,33-37H,5-6H2,1-4H3/b31-30+

AuxInfo 1/0/N:26,27,24,25,28,29,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,30,32,31,33,40,41,34,35,36,37,38,42,43,39,44,45/E:(1,2)(5,6)(10,11)(12,13)(39,40)(41,42)/CRV:45.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;d10s11;d12s13;s15;s20;;;s26;s27;s14;d20;s16w30;s21;s22;s23;;;;s21s31;s17;s18;s28;s29;s30d36s42s43;s19s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s34;s35;s40;s41;/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;-8.236,-1.2811,0;-8.4563,-5.5181,0;-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;-8.6074,-1.6159,0;-7.8646,-.9464,0;-8.5707,-.9097,0;-8.1216,-5.8895,0;-8.791,-5.1466,0;-8.8277,-5.8528,0;-7.1951,-1.6893,0;-7.938,-2.3587,0;-8.0482,-4.4772,0;-7.3787,-5.2201,0;-2.0752,1.9809,0;-3.078,-6.8194,0;.2447,-2.6494,0;.8488,-4.4405,0;-.8958,-2.5027,0;

Duplicates CHEMBL5194258_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t1.sdf

Formula	C₃₀H₃₀N₃O₁₀PS
MW	655.61
InChIKey	YQXYWWONXFCQQB-UHFFFAOYNA-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	3
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	3.64
logP	7.7192
PSA	219.2
MR	170.41
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.4988
PM7_Total_Energy_ev	-7952.69645
PM7_Electronic_Energy_ev	-84408.6208
PM7_Dipole_Debye	4.2447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.937
PM7_LUMO_Energy_ev	-1.655
PM7_COSMO_Area_square_ang	535.77
PM7_COSMO_Volue_cubic_ang	726.47
PM7_Electron_Affinity_ev	1.655
PM7_Ionization_Energy_ev	7.937
PM7_Energy_Gap_ev	6.282
PM7_Global_Hardness_ev	3.141
PM7_Global_Softness_ev	0.3183699458771092
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.78525
PM7_Electrophilicity_ev	3.6615116205030245
OPENEYE_Name	4-[(~{E})-[diethoxyphosphoryl-(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)(OCC)OCC)O
Canonical_SMILES	CCOP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OCC
InChI	1/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,33-37H,5-6H2,1-4H3
InChI_3D	1S/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,33-37H,5-6H2,1-4H3/b31-30+
AuxInfo	1/0/N:26,27,24,25,28,29,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,30,32,31,33,40,41,34,35,36,37,38,42,43,39,44,45/E:(1,2)(5,6)(10,11)(12,13)(39,40)(41,42)/CRV:45.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;d10s11;d12s13;s15;s20;;;s26;s27;s14;d20;s16w30;s21;s22;s23;;;;s21s31;s17;s18;s28;s29;s30d36s42s43;s19s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s34;s35;s40;s41;/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;-8.236,-1.2811,0;-8.4563,-5.5181,0;-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;-8.6074,-1.6159,0;-7.8646,-.9464,0;-8.5707,-.9097,0;-8.1216,-5.8895,0;-8.791,-5.1466,0;-8.8277,-5.8528,0;-7.1951,-1.6893,0;-7.938,-2.3587,0;-8.0482,-4.4772,0;-7.3787,-5.2201,0;-2.0752,1.9809,0;-3.078,-6.8194,0;.2447,-2.6494,0;.8488,-4.4405,0;-.8958,-2.5027,0;
Duplicates	CHEMBL5194258_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t1.sdf