CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190643 (2532891)

Formula C₁₆H₂₅N₇O₄S

MW 411.48

InChIKey KRKFXDWGQXGXSH-CYGWQOGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.34

logP 0.8331

PSA 185.74

MR 104.137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.75358

PM7_Total_Energy_ev -4964.03248

PM7_Electronic_Energy_ev -44732.34134

PM7_Dipole_Debye 4.20256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 356.75

PM7_COSMO_Volue_cubic_ang 469.7

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 2.848864310299179

OPENEYE_Name 1-[3-[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]propyl]-3-ethyl-urea

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCCCNC(=O)NCC)O)O

Canonical_SMILES CCNC(=O)NCCCSC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C16H25N7O4S/c1-2-18-16(26)19-4-3-5-28-6-9-11(24)12(25)15(27-9)23-8-22-10-13(17)20-7-21-14(10)23/h7-9,11-12,15,24-25H,2-6H2,1H3,(H2,17,20,21)(H2,18,19,26)/f/h18-19H,17H2

InChI_3D 1S/C16H25N7O4S/c1-2-18-16(26)19-4-3-5-28-6-9-11(24)12(25)15(27-9)23-8-22-10-13(17)20-7-21-14(10)23/h7-9,11-12,15,24-25H,2-6H2,1H3,(H2,17,20,21)(H2,18,19,26)/t9-,11-,12-,15-/m0/s1

AuxInfo 1/1/N:11,14,13,15,16,12,1,2,9,3,7,8,5,4,10,6,21,22,23,18,17,19,20,26,27,24,25,28/F:m/rA:53cCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;;s11;s13;s13;d1s4;s1d5;d2s3;s2s4s10;s5;s6s14;s6s15;d6;s9s10;s7;s8;s12s16;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s23;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-6.2211,-3.3397,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.8224,-1.2336,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-7.5111,-2.1839,0;-4.5751,-2.8004,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-7.1997,-3.1342,0;-5.5538,-2.5949,0;-5.9097,-4.29,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-7.3473,-1.0779,0;-8.2976,-1.3892,0;-7.9781,-.7584,0;-.5577,-3.1332,0;-.7633,-4.1119,0;-3.4937,-2.5166,0;-3.6992,-3.4953,0;-7.9862,-2.3395,0;-7.0359,-2.0282,0;-4.6779,-3.2898,0;-4.4723,-2.3111,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.433,1.25,0;.433,1.25,0;-7.5334,-3.5066,0;-5.7094,-2.1198,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5190643

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190643.sdf

Formula	C₁₆H₂₅N₇O₄S
MW	411.48
InChIKey	KRKFXDWGQXGXSH-CYGWQOGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.34
logP	0.8331
PSA	185.74
MR	104.137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.75358
PM7_Total_Energy_ev	-4964.03248
PM7_Electronic_Energy_ev	-44732.34134
PM7_Dipole_Debye	4.20256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	356.75
PM7_COSMO_Volue_cubic_ang	469.7
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	2.848864310299179
OPENEYE_Name	1-[3-[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]propyl]-3-ethyl-urea
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCCCNC(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)NCCCSC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C16H25N7O4S/c1-2-18-16(26)19-4-3-5-28-6-9-11(24)12(25)15(27-9)23-8-22-10-13(17)20-7-21-14(10)23/h7-9,11-12,15,24-25H,2-6H2,1H3,(H2,17,20,21)(H2,18,19,26)/f/h18-19H,17H2
InChI_3D	1S/C16H25N7O4S/c1-2-18-16(26)19-4-3-5-28-6-9-11(24)12(25)15(27-9)23-8-22-10-13(17)20-7-21-14(10)23/h7-9,11-12,15,24-25H,2-6H2,1H3,(H2,17,20,21)(H2,18,19,26)/t9-,11-,12-,15-/m0/s1
AuxInfo	1/1/N:11,14,13,15,16,12,1,2,9,3,7,8,5,4,10,6,21,22,23,18,17,19,20,26,27,24,25,28/F:m/rA:53cCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;;s11;s13;s13;d1s4;s1d5;d2s3;s2s4s10;s5;s6s14;s6s15;d6;s9s10;s7;s8;s12s16;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s23;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-6.2211,-3.3397,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.8224,-1.2336,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-7.5111,-2.1839,0;-4.5751,-2.8004,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-7.1997,-3.1342,0;-5.5538,-2.5949,0;-5.9097,-4.29,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-7.3473,-1.0779,0;-8.2976,-1.3892,0;-7.9781,-.7584,0;-.5577,-3.1332,0;-.7633,-4.1119,0;-3.4937,-2.5166,0;-3.6992,-3.4953,0;-7.9862,-2.3395,0;-7.0359,-2.0282,0;-4.6779,-3.2898,0;-4.4723,-2.3111,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.433,1.25,0;.433,1.25,0;-7.5334,-3.5066,0;-5.7094,-2.1198,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5190643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190643.sdf