CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199971 (2542966)

Formula C₂₅H₂₅N₅O₇S

MW 539.56

InChIKey DOPASJQBMYTVGQ-CKFYMFOVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.82

logP 3.7994

PSA 172.59

MR 135.277

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.53004

PM7_Total_Energy_ev -6581.23326

PM7_Electronic_Energy_ev -64669.41254

PM7_Dipole_Debye 10.21489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 471.87

PM7_COSMO_Volue_cubic_ang 608.38

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 3.3961158412698413

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S})-4-acetoxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-naphthylsulfonylamino)methyl]tetrahydrofuran-3-yl] acetate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)c4ccc5n4ncnc5N)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1OC(=O)C)c1ccc2n1ncnc2N

InChI 1/C25H25N5O7S/c1-14(31)35-23-21(12-29-38(33,34)18-8-7-16-5-3-4-6-17(16)11-18)37-22(24(23)36-15(2)32)19-9-10-20-25(26)27-13-28-30(19)20/h3-11,13,21-24,29H,12H2,1-2H3,(H2,26,27,28)/f/h26H2

InChI_3D 1S/C25H25N5O7S/c1-14(31)35-23-21(12-29-38(33,34)18-8-7-16-5-3-4-6-17(16)11-18)37-22(24(23)36-15(2)32)19-9-10-20-25(26)27-13-28-30(19)20/h3-11,13,21-24,29H,12H2,1-2H3,(H2,26,27,28)/t21-,22+,23-,24+/m1/s1

AuxInfo 1/1/N:24,23,1,2,3,4,5,6,8,7,9,25,15,18,17,10,11,12,14,13,22,19,21,20,16,29,27,26,30,28,32,31,33,34,37,36,35,38/E:(33,34)/F:m/E:m/CRV:38.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;d3s5;d4s9s10;s6d9;d7;d8;;s13;;;s14;s19;s20;s21;s17;s18;s22;d15;s15d16;s13s14s26;s16;s25;d17;d18;;;s19s22;s17s20;s18s21;s12s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s29;s30;/rC:-1.9736,-7.078,0;-1.3002,-7.8249,0;-1.6624,-6.1271,0;-.3156,-7.6208,0;-.3739,-4.9638,0;.6085,-4.7527,0;2.6938,1.3168,0;3.2858,.5022,0;.971,-6.4593,0;-.6835,-5.9147,0;-.011,-6.6625,0;1.281,-5.5005,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;5.2262,1.1683,0;6.915,-2.2195,0;3.0028,-1.2637,0;3.9154,-.8552,0;4.5851,-1.5999,0;4.0858,-2.4681,0;6.0351,1.7563,0;7.7246,-2.8065,0;3.5458,-4.1327,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;3.2371,-5.0839,0;4.3126,1.5748,0;7.0186,-1.2249,0;2.4674,-6.2703,0;2.0508,-4.3141,0;3.1033,-2.259,0;5.331,.1738,0;6.0019,-2.6271,0;2.2591,-5.2922,0;-2.4628,-7.1816,0;-1.4557,-8.3001,0;-1.9973,-5.7558,0;.0193,-7.9922,0;-.7088,-4.5925,0;.7627,-4.2771,0;2.8483,1.7923,0;3.7858,.5022,0;1.3048,-6.8316,0;-.4327,-.2506,0;2.5135,-1.3666,0;3.665,-.4224,0;4.9196,-1.2282,0;4.5428,-2.671,0;5.7411,2.1607,0;6.3291,1.3518,0;6.4396,2.0502,0;7.4311,-3.2113,0;8.0181,-2.4017,0;8.1294,-3.1,0;3.0702,-3.9784,0;4.0214,-4.287,0;.435,2.7637,0;1.301,2.7637,0;3.5719,-5.4553,0;

Duplicates CHEMBL5199971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199971.sdf

Formula	C₂₅H₂₅N₅O₇S
MW	539.56
InChIKey	DOPASJQBMYTVGQ-CKFYMFOVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.82
logP	3.7994
PSA	172.59
MR	135.277
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.53004
PM7_Total_Energy_ev	-6581.23326
PM7_Electronic_Energy_ev	-64669.41254
PM7_Dipole_Debye	10.21489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	471.87
PM7_COSMO_Volue_cubic_ang	608.38
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	3.3961158412698413
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-4-acetoxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-naphthylsulfonylamino)methyl]tetrahydrofuran-3-yl] acetate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)c4ccc5n4ncnc5N)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1OC(=O)C)c1ccc2n1ncnc2N
InChI	1/C25H25N5O7S/c1-14(31)35-23-21(12-29-38(33,34)18-8-7-16-5-3-4-6-17(16)11-18)37-22(24(23)36-15(2)32)19-9-10-20-25(26)27-13-28-30(19)20/h3-11,13,21-24,29H,12H2,1-2H3,(H2,26,27,28)/f/h26H2
InChI_3D	1S/C25H25N5O7S/c1-14(31)35-23-21(12-29-38(33,34)18-8-7-16-5-3-4-6-17(16)11-18)37-22(24(23)36-15(2)32)19-9-10-20-25(26)27-13-28-30(19)20/h3-11,13,21-24,29H,12H2,1-2H3,(H2,26,27,28)/t21-,22+,23-,24+/m1/s1
AuxInfo	1/1/N:24,23,1,2,3,4,5,6,8,7,9,25,15,18,17,10,11,12,14,13,22,19,21,20,16,29,27,26,30,28,32,31,33,34,37,36,35,38/E:(33,34)/F:m/E:m/CRV:38.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;d3s5;d4s9s10;s6d9;d7;d8;;s13;;;s14;s19;s20;s21;s17;s18;s22;d15;s15d16;s13s14s26;s16;s25;d17;d18;;;s19s22;s17s20;s18s21;s12s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s29;s30;/rC:-1.9736,-7.078,0;-1.3002,-7.8249,0;-1.6624,-6.1271,0;-.3156,-7.6208,0;-.3739,-4.9638,0;.6085,-4.7527,0;2.6938,1.3168,0;3.2858,.5022,0;.971,-6.4593,0;-.6835,-5.9147,0;-.011,-6.6625,0;1.281,-5.5005,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;5.2262,1.1683,0;6.915,-2.2195,0;3.0028,-1.2637,0;3.9154,-.8552,0;4.5851,-1.5999,0;4.0858,-2.4681,0;6.0351,1.7563,0;7.7246,-2.8065,0;3.5458,-4.1327,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;3.2371,-5.0839,0;4.3126,1.5748,0;7.0186,-1.2249,0;2.4674,-6.2703,0;2.0508,-4.3141,0;3.1033,-2.259,0;5.331,.1738,0;6.0019,-2.6271,0;2.2591,-5.2922,0;-2.4628,-7.1816,0;-1.4557,-8.3001,0;-1.9973,-5.7558,0;.0193,-7.9922,0;-.7088,-4.5925,0;.7627,-4.2771,0;2.8483,1.7923,0;3.7858,.5022,0;1.3048,-6.8316,0;-.4327,-.2506,0;2.5135,-1.3666,0;3.665,-.4224,0;4.9196,-1.2282,0;4.5428,-2.671,0;5.7411,2.1607,0;6.3291,1.3518,0;6.4396,2.0502,0;7.4311,-3.2113,0;8.0181,-2.4017,0;8.1294,-3.1,0;3.0702,-3.9784,0;4.0214,-4.287,0;.435,2.7637,0;1.301,2.7637,0;3.5719,-5.4553,0;
Duplicates	CHEMBL5199971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199971.sdf