CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196091_s0_t0 (2538848)

Formula C₂₉H₂₇N₄O₉PS

MW 638.59

InChIKey HKYINRYGWKNOKJ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.01

logP 6.0676

PSA 212.3

MR 160.353

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.0578

PM7_Total_Energy_ev -7681.63097

PM7_Electronic_Energy_ev -78126.59454

PM7_Dipole_Debye 7.67501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -2.309

PM7_COSMO_Area_square_ang 533.43

PM7_COSMO_Volue_cubic_ang 706.45

PM7_Electron_Affinity_ev 2.309

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 6.543

PM7_Global_Hardness_ev 3.2715

PM7_Global_Softness_ev 0.3056701818737582

PM7_Chemical_Potential_ev -5.5805

PM7_Electronigativity_ev 5.5805

PM7_Back_Donation_Energy_ev -0.817875

PM7_Electrophilicity_ev 4.759587383463243

OPENEYE_Name 4-[[(~{R})-diethoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl]amino]-~{N}-pyrimidin-2-yl-benzenesulfonamide

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5ncccn5)P(=O)(OCC)OCC)C2=O

Canonical_SMILES CCOP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)OCC

InChI 1/C29H27N4O9PS/c1-3-41-43(38,42-4-2)28(32-18-9-11-19(12-10-18)44(39,40)33-29-30-13-6-14-31-29)17-15-21-25(23(35)16-17)27(37)24-20(26(21)36)7-5-8-22(24)34/h5-16,28,32,34-35H,3-4H2,1-2H3,(H,30,31,33)/f/h33H

InChI_3D 1S/C29H27N4O9PS/c1-3-41-43(38,42-4-2)28(32-18-9-11-19(12-10-18)44(39,40)33-29-30-13-6-14-31-29)17-15-21-25(23(35)16-17)27(37)24-20(26(21)36)7-5-8-22(24)34/h5-16,28,32,34-35H,3-4H2,1-2H3,(H,30,31,33)/t28-/m1/s1

AuxInfo 1/1/N:25,26,27,28,1,8,2,5,3,4,6,7,11,12,9,10,17,18,21,13,14,19,20,15,16,23,24,29,22,30,31,32,33,39,40,34,35,36,37,38,41,42,43,44/E:(1,2)(3,4)(9,10)(11,12)(13,14)(30,31)(39,40)(41,42)/F:m/E:m/CRV:44.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d8;s8;s2;d9;d13;s14;s9d10;s3d4;d5s15;s10d16;s6d7;;s13s14;s15s16;;;s25;s26;s17;s11d22;d12s22;s18s29;s22;d23;d24;;;;s19;s20;s27;s28;s29d36s41s42;s21s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s33;s39;s40;/rC:13.1934,-4.6356,0;12.1879,-4.6392,0;6.0754,.4874,0;5.2035,-1.0127,0;13.6982,-3.7659,0;5.2063,.9925,0;4.3344,-.5075,0;;9.1828,-2.8969,0;9.1869,-1.1481,0;0,1.0051,0;.8674,-.4976,0;11.6921,-3.7643,0;10.1881,-2.894,0;12.1958,-2.894,0;10.6939,-2.022,0;8.6812,-2.0202,0;6.0696,-.5126,0;13.1974,-2.8997,0;10.1943,-1.1528,0;4.3314,.4976,0;1.7348,1.0051,0;10.6893,-3.7682,0;11.6966,-2.0274,0;4.9255,-4.0093,0;6.9197,-6.0151,0;4.9284,-3.0093,0;6.9226,-5.0151,0;6.9313,-2.0151,0;.8674,1.5126,0;1.7348,0,0;6.9341,-1.0151,0;2.6023,1.5026,0;10.1897,-4.6344,0;12.1994,-1.163,0;7.9284,-3.018,0;3.9693,1.8647,0;2.9643,.1355,0;13.6996,-2.035,0;10.6971,-.2884,0;5.9284,-3.0122,0;6.9255,-4.0151,0;6.9284,-3.0151,0;3.4668,1.0001,0;13.4437,-5.0685,0;11.9369,-5.0716,0;6.5095,.7355,0;5.2028,-1.5127,0;14.1982,-3.7663,0;5.2092,1.4925,0;3.9014,-.7576,0;-.4327,-.2506,0;8.9326,-3.3298,0;8.9383,-.7143,0;-.4337,1.2538,0;.8674,-.9976,0;5.4255,-4.0108,0;4.4255,-4.0079,0;4.924,-4.5093,0;7.4197,-6.0166,0;6.4197,-6.0137,0;6.9182,-6.5151,0;4.9298,-2.5093,0;4.4284,-3.0079,0;6.4226,-5.0137,0;7.4226,-5.0166,0;6.4313,-2.0137,0;7.3679,-.7664,0;2.6037,2.0026,0;13.4508,-1.6013,0;10.4485,.1455,0;

Duplicates CHEMBL5196091_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196091_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196091_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196091_s0_t0.sdf

Formula	C₂₉H₂₇N₄O₉PS
MW	638.59
InChIKey	HKYINRYGWKNOKJ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.01
logP	6.0676
PSA	212.3
MR	160.353
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.0578
PM7_Total_Energy_ev	-7681.63097
PM7_Electronic_Energy_ev	-78126.59454
PM7_Dipole_Debye	7.67501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-2.309
PM7_COSMO_Area_square_ang	533.43
PM7_COSMO_Volue_cubic_ang	706.45
PM7_Electron_Affinity_ev	2.309
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	6.543
PM7_Global_Hardness_ev	3.2715
PM7_Global_Softness_ev	0.3056701818737582
PM7_Chemical_Potential_ev	-5.5805
PM7_Electronigativity_ev	5.5805
PM7_Back_Donation_Energy_ev	-0.817875
PM7_Electrophilicity_ev	4.759587383463243
OPENEYE_Name	4-[[(~{R})-diethoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl]amino]-~{N}-pyrimidin-2-yl-benzenesulfonamide
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5ncccn5)P(=O)(OCC)OCC)C2=O
Canonical_SMILES	CCOP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)OCC
InChI	1/C29H27N4O9PS/c1-3-41-43(38,42-4-2)28(32-18-9-11-19(12-10-18)44(39,40)33-29-30-13-6-14-31-29)17-15-21-25(23(35)16-17)27(37)24-20(26(21)36)7-5-8-22(24)34/h5-16,28,32,34-35H,3-4H2,1-2H3,(H,30,31,33)/f/h33H
InChI_3D	1S/C29H27N4O9PS/c1-3-41-43(38,42-4-2)28(32-18-9-11-19(12-10-18)44(39,40)33-29-30-13-6-14-31-29)17-15-21-25(23(35)16-17)27(37)24-20(26(21)36)7-5-8-22(24)34/h5-16,28,32,34-35H,3-4H2,1-2H3,(H,30,31,33)/t28-/m1/s1
AuxInfo	1/1/N:25,26,27,28,1,8,2,5,3,4,6,7,11,12,9,10,17,18,21,13,14,19,20,15,16,23,24,29,22,30,31,32,33,39,40,34,35,36,37,38,41,42,43,44/E:(1,2)(3,4)(9,10)(11,12)(13,14)(30,31)(39,40)(41,42)/F:m/E:m/CRV:44.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d8;s8;s2;d9;d13;s14;s9d10;s3d4;d5s15;s10d16;s6d7;;s13s14;s15s16;;;s25;s26;s17;s11d22;d12s22;s18s29;s22;d23;d24;;;;s19;s20;s27;s28;s29d36s41s42;s21s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s33;s39;s40;/rC:13.1934,-4.6356,0;12.1879,-4.6392,0;6.0754,.4874,0;5.2035,-1.0127,0;13.6982,-3.7659,0;5.2063,.9925,0;4.3344,-.5075,0;;9.1828,-2.8969,0;9.1869,-1.1481,0;0,1.0051,0;.8674,-.4976,0;11.6921,-3.7643,0;10.1881,-2.894,0;12.1958,-2.894,0;10.6939,-2.022,0;8.6812,-2.0202,0;6.0696,-.5126,0;13.1974,-2.8997,0;10.1943,-1.1528,0;4.3314,.4976,0;1.7348,1.0051,0;10.6893,-3.7682,0;11.6966,-2.0274,0;4.9255,-4.0093,0;6.9197,-6.0151,0;4.9284,-3.0093,0;6.9226,-5.0151,0;6.9313,-2.0151,0;.8674,1.5126,0;1.7348,0,0;6.9341,-1.0151,0;2.6023,1.5026,0;10.1897,-4.6344,0;12.1994,-1.163,0;7.9284,-3.018,0;3.9693,1.8647,0;2.9643,.1355,0;13.6996,-2.035,0;10.6971,-.2884,0;5.9284,-3.0122,0;6.9255,-4.0151,0;6.9284,-3.0151,0;3.4668,1.0001,0;13.4437,-5.0685,0;11.9369,-5.0716,0;6.5095,.7355,0;5.2028,-1.5127,0;14.1982,-3.7663,0;5.2092,1.4925,0;3.9014,-.7576,0;-.4327,-.2506,0;8.9326,-3.3298,0;8.9383,-.7143,0;-.4337,1.2538,0;.8674,-.9976,0;5.4255,-4.0108,0;4.4255,-4.0079,0;4.924,-4.5093,0;7.4197,-6.0166,0;6.4197,-6.0137,0;6.9182,-6.5151,0;4.9298,-2.5093,0;4.4284,-3.0079,0;6.4226,-5.0137,0;7.4226,-5.0166,0;6.4313,-2.0137,0;7.3679,-.7664,0;2.6037,2.0026,0;13.4508,-1.6013,0;10.4485,.1455,0;
Duplicates	CHEMBL5196091_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196091_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196091_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196091_s0_t0.sdf