CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196604_s0_t1 (2539415)

Formula C₂₆H₂₂N₃O₉PS₂

MW 615.57

InChIKey ZGXYATDWGOFRCX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

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 2.78

logP 6.7907

PSA 234.3

MR 156.475

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.06881

PM7_Total_Energy_ev -7235.14052

PM7_Electronic_Energy_ev -71287.39388

PM7_Dipole_Debye 4.16834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.172

PM7_LUMO_Energy_ev -1.861

PM7_COSMO_Area_square_ang 472.97

PM7_COSMO_Volue_cubic_ang 657.32

PM7_Electron_Affinity_ev 1.861

PM7_Ionization_Energy_ev 8.172

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 3.9875253129456505

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

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

InChI 1/C26H22N3O9PS2/c1-37-39(34,38-2)25(28-15-6-8-16(9-7-15)41(35,36)29-26-27-10-11-40-26)14-12-18-22(20(31)13-14)24(33)21-17(23(18)32)4-3-5-19(21)30/h3-13,30-33H,1-2H3,(H,27,29)/f/h29H

InChI_3D 1S/C26H22N3O9PS2/c1-37-39(34,38-2)25(28-15-6-8-16(9-7-15)41(35,36)29-26-27-10-11-40-26)14-12-18-22(20(31)13-14)24(33)21-17(23(18)32)4-3-5-19(21)30/h3-13,30-33H,1-2H3,(H,27,29)/b28-25+

AuxInfo 1/1/N:24,25,1,2,5,3,4,6,7,10,11,8,9,16,17,20,12,13,18,19,14,15,22,23,26,21,27,28,29,35,36,30,31,32,33,34,37,38,39,40,41/E:(1,2)(6,7)(8,9)(35,36)(37,38)/F:m/E:m/CRV:41.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;s12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;d12s13;d14s15;;;s16;s10d21;s17w26;s21;s22;s23;;;;s18;s19;s24;s25;s26d32s37s38;s11s21;s20s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s29;s30;s31;s35;s36;/rC:10.6619,4.1971,0;9.9199,4.8757,0;2.1512,4.8763,0;3.8478,4.5133,0;10.4509,3.2139,0;1.9409,3.8934,0;3.6375,3.5304,0;6.5239,5.6061,0;5.3513,4.3087,0;;-.3065,.9519,0;8.9648,4.5614,0;7.2662,4.9281,0;8.7525,3.5784,0;7.0544,3.9425,0;5.5632,5.2942,0;3.1036,5.1813,0;9.4979,2.9093,0;6.1002,3.6349,0;2.683,3.2154,0;1.3131,.9519,0;8.2249,5.2384,0;7.8004,3.2725,0;2.5177,7.8632,0;4.8919,9.4005,0;4.2643,6.4669,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;8.4374,6.2155,0;7.5915,2.2945,0;5.4513,7.2356,0;1.4959,2.4467,0;3.4516,2.0283,0;9.2883,1.9315,0;5.8914,2.657,0;3.4956,7.654,0;4.6827,8.4227,0;4.4735,7.4448,0;.5007,1.5426,0;2.4738,2.2375,0;11.1382,4.3493,0;10.0248,5.3646,0;1.7806,5.2119,0;4.3233,4.6679,0;10.8213,2.8781,0;1.4647,3.7409,0;4.0096,3.1964,0;6.6297,6.0948,0;4.8756,4.1546,0;-.2944,-.4041,0;-.7821,1.1062,0;2.6223,8.3522,0;2.4131,7.3743,0;2.0288,7.9678,0;5.3808,9.2959,0;4.403,9.5052,0;4.9965,9.8895,0;2.6357,.9246,0;8.9136,6.3678,0;7.1158,2.1405,0;8.8126,1.7778,0;5.4157,2.5029,0;

Duplicates CHEMBL5196604_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t1.sdf

Formula	C₂₆H₂₂N₃O₉PS₂
MW	615.57
InChIKey	ZGXYATDWGOFRCX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
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	2.78
logP	6.7907
PSA	234.3
MR	156.475
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.06881
PM7_Total_Energy_ev	-7235.14052
PM7_Electronic_Energy_ev	-71287.39388
PM7_Dipole_Debye	4.16834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.172
PM7_LUMO_Energy_ev	-1.861
PM7_COSMO_Area_square_ang	472.97
PM7_COSMO_Volue_cubic_ang	657.32
PM7_Electron_Affinity_ev	1.861
PM7_Ionization_Energy_ev	8.172
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	3.9875253129456505
OPENEYE_Name	4-[(~{E})-[dimethoxyphosphoryl-(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)OC)O
Canonical_SMILES	COP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OC
InChI	1/C26H22N3O9PS2/c1-37-39(34,38-2)25(28-15-6-8-16(9-7-15)41(35,36)29-26-27-10-11-40-26)14-12-18-22(20(31)13-14)24(33)21-17(23(18)32)4-3-5-19(21)30/h3-13,30-33H,1-2H3,(H,27,29)/f/h29H
InChI_3D	1S/C26H22N3O9PS2/c1-37-39(34,38-2)25(28-15-6-8-16(9-7-15)41(35,36)29-26-27-10-11-40-26)14-12-18-22(20(31)13-14)24(33)21-17(23(18)32)4-3-5-19(21)30/h3-13,30-33H,1-2H3,(H,27,29)/b28-25+
AuxInfo	1/1/N:24,25,1,2,5,3,4,6,7,10,11,8,9,16,17,20,12,13,18,19,14,15,22,23,26,21,27,28,29,35,36,30,31,32,33,34,37,38,39,40,41/E:(1,2)(6,7)(8,9)(35,36)(37,38)/F:m/E:m/CRV:41.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;s12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;d12s13;d14s15;;;s16;s10d21;s17w26;s21;s22;s23;;;;s18;s19;s24;s25;s26d32s37s38;s11s21;s20s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s29;s30;s31;s35;s36;/rC:10.6619,4.1971,0;9.9199,4.8757,0;2.1512,4.8763,0;3.8478,4.5133,0;10.4509,3.2139,0;1.9409,3.8934,0;3.6375,3.5304,0;6.5239,5.6061,0;5.3513,4.3087,0;;-.3065,.9519,0;8.9648,4.5614,0;7.2662,4.9281,0;8.7525,3.5784,0;7.0544,3.9425,0;5.5632,5.2942,0;3.1036,5.1813,0;9.4979,2.9093,0;6.1002,3.6349,0;2.683,3.2154,0;1.3131,.9519,0;8.2249,5.2384,0;7.8004,3.2725,0;2.5177,7.8632,0;4.8919,9.4005,0;4.2643,6.4669,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;8.4374,6.2155,0;7.5915,2.2945,0;5.4513,7.2356,0;1.4959,2.4467,0;3.4516,2.0283,0;9.2883,1.9315,0;5.8914,2.657,0;3.4956,7.654,0;4.6827,8.4227,0;4.4735,7.4448,0;.5007,1.5426,0;2.4738,2.2375,0;11.1382,4.3493,0;10.0248,5.3646,0;1.7806,5.2119,0;4.3233,4.6679,0;10.8213,2.8781,0;1.4647,3.7409,0;4.0096,3.1964,0;6.6297,6.0948,0;4.8756,4.1546,0;-.2944,-.4041,0;-.7821,1.1062,0;2.6223,8.3522,0;2.4131,7.3743,0;2.0288,7.9678,0;5.3808,9.2959,0;4.403,9.5052,0;4.9965,9.8895,0;2.6357,.9246,0;8.9136,6.3678,0;7.1158,2.1405,0;8.8126,1.7778,0;5.4157,2.5029,0;
Duplicates	CHEMBL5196604_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t1.sdf