CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196604_s0_t0 (2539414)

Formula C₂₆H₂₂N₃O₉PS₂

MW 615.57

InChIKey LYPQUQGNNBFCCK-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 11

Unbranched_Chain 2

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 3.1

logP 5.9539

PSA 227.65

MR 150.821

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.43835

PM7_Total_Energy_ev -7235.55367

PM7_Electronic_Energy_ev -69629.85308

PM7_Dipole_Debye 6.21471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -2.29

PM7_COSMO_Area_square_ang 493.59

PM7_COSMO_Volue_cubic_ang 655.35

PM7_Electron_Affinity_ev 2.29

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 6.592

PM7_Global_Hardness_ev 3.296

PM7_Global_Softness_ev 0.30339805825242716

PM7_Chemical_Potential_ev -5.586

PM7_Electronigativity_ev 5.586

PM7_Back_Donation_Energy_ev -0.824

PM7_Electrophilicity_ev 4.733524878640777

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

Canonical_SMILES COP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)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/h3-13,25,28,30-31H,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/h3-13,25,28,30-31H,1-2H3,(H,27,29)/t25-/m1/s1

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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;d12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;s12s13;s14s15;;;s16;s10d21;s17s26;s21;d22;d23;;;;s18;s19;s24;s25;s26d32s37s38;s11s21;s20s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s28;s29;s35;s36;/rC:8.7036,9.7391,0;8.0346,8.9885,0;3.8478,4.5133,0;2.1512,4.8763,0;8.3935,10.6957,0;3.6375,3.5304,0;1.9409,3.8934,0;4.7307,7.9159,0;3.432,9.0871,0;;-.3065,.9519,0;7.0524,9.2039,0;5.4001,8.666,0;6.7411,10.1601,0;5.0889,9.6248,0;3.7432,8.1282,0;3.1036,5.1813,0;7.4144,10.9016,0;4.1084,9.8336,0;2.683,3.2154,0;1.3131,.9519,0;6.3854,8.455,0;5.7628,10.3674,0;.488,6.0149,0;.3438,8.8396,0;2.5705,6.8293,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;6.6963,7.5046,0;5.4553,11.319,0;2.4984,8.2417,0;3.4516,2.0283,0;1.4959,2.4467,0;7.1064,11.853,0;3.801,10.7852,0;1.1582,6.7572,0;1.086,8.1695,0;1.8283,7.4994,0;.5007,1.5426,0;2.4738,2.2375,0;9.1929,9.6363,0;8.1888,8.5128,0;4.3233,4.6679,0;1.7806,5.2119,0;8.7278,11.0676,0;4.0096,3.1964,0;1.4647,3.7409,0;4.8857,7.4405,0;2.9431,9.1919,0;-.2944,-.4041,0;-.7821,1.1062,0;.8592,5.6798,0;.1169,6.35,0;.153,5.6438,0;.6788,9.2108,0;.0087,8.4685,0;-.0274,9.1747,0;2.2355,6.4582,0;3.7885,6.3131,0;2.6357,.9246,0;6.6174,11.9575,0;3.3121,10.89,0;

Duplicates CHEMBL5196604_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t0.sdf

Formula	C₂₆H₂₂N₃O₉PS₂
MW	615.57
InChIKey	LYPQUQGNNBFCCK-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	11
Unbranched_Chain	2
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	3.1
logP	5.9539
PSA	227.65
MR	150.821
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.43835
PM7_Total_Energy_ev	-7235.55367
PM7_Electronic_Energy_ev	-69629.85308
PM7_Dipole_Debye	6.21471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-2.29
PM7_COSMO_Area_square_ang	493.59
PM7_COSMO_Volue_cubic_ang	655.35
PM7_Electron_Affinity_ev	2.29
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	6.592
PM7_Global_Hardness_ev	3.296
PM7_Global_Softness_ev	0.30339805825242716
PM7_Chemical_Potential_ev	-5.586
PM7_Electronigativity_ev	5.586
PM7_Back_Donation_Energy_ev	-0.824
PM7_Electrophilicity_ev	4.733524878640777
OPENEYE_Name	4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-dimethoxyphosphoryl-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)OC)C2=O
Canonical_SMILES	COP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)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/h3-13,25,28,30-31H,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/h3-13,25,28,30-31H,1-2H3,(H,27,29)/t25-/m1/s1
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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d10;s2;d8;d12;s13;s8d9;s3d4;d5s14;s9d15;s6d7;;s12s13;s14s15;;;s16;s10d21;s17s26;s21;d22;d23;;;;s18;s19;s24;s25;s26d32s37s38;s11s21;s20s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s28;s29;s35;s36;/rC:8.7036,9.7391,0;8.0346,8.9885,0;3.8478,4.5133,0;2.1512,4.8763,0;8.3935,10.6957,0;3.6375,3.5304,0;1.9409,3.8934,0;4.7307,7.9159,0;3.432,9.0871,0;;-.3065,.9519,0;7.0524,9.2039,0;5.4001,8.666,0;6.7411,10.1601,0;5.0889,9.6248,0;3.7432,8.1282,0;3.1036,5.1813,0;7.4144,10.9016,0;4.1084,9.8336,0;2.683,3.2154,0;1.3131,.9519,0;6.3854,8.455,0;5.7628,10.3674,0;.488,6.0149,0;.3438,8.8396,0;2.5705,6.8293,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;6.6963,7.5046,0;5.4553,11.319,0;2.4984,8.2417,0;3.4516,2.0283,0;1.4959,2.4467,0;7.1064,11.853,0;3.801,10.7852,0;1.1582,6.7572,0;1.086,8.1695,0;1.8283,7.4994,0;.5007,1.5426,0;2.4738,2.2375,0;9.1929,9.6363,0;8.1888,8.5128,0;4.3233,4.6679,0;1.7806,5.2119,0;8.7278,11.0676,0;4.0096,3.1964,0;1.4647,3.7409,0;4.8857,7.4405,0;2.9431,9.1919,0;-.2944,-.4041,0;-.7821,1.1062,0;.8592,5.6798,0;.1169,6.35,0;.153,5.6438,0;.6788,9.2108,0;.0087,8.4685,0;-.0274,9.1747,0;2.2355,6.4582,0;3.7885,6.3131,0;2.6357,.9246,0;6.6174,11.9575,0;3.3121,10.89,0;
Duplicates	CHEMBL5196604_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196604_s0_t0.sdf