CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189142 (2531191)

Formula C₂₂H₃₀N₈O₇S

MW 550.59

InChIKey VBHJTRJFKDJUNR-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.13

logP -0.3167

PSA 255.21

MR 136.255

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.77126

PM7_Total_Energy_ev -6840.20193

PM7_Electronic_Energy_ev -69165.58576

PM7_Dipole_Debye 10.78168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 461.46

PM7_COSMO_Volue_cubic_ang 614.79

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.4449519505233113

OPENEYE_Name 4-amino-5-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]propylsulfanylmethyl]-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CCCSCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CSCCC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)c(nc1=O)N

InChI 1/C22H30N8O7S/c23-18-10(5-29(22(35)28-18)14-4-11(32)13(6-31)36-14)7-38-3-1-2-12-16(33)17(34)21(37-12)30-9-27-15-19(24)25-8-26-20(15)30/h5,8-9,11-14,16-17,21,31-34H,1-4,6-7H2,(H2,23,28,35)(H2,24,25,26)/f/h23-24H2

InChI_3D 1S/C22H30N8O7S/c23-18-10(5-29(22(35)28-18)14-4-11(32)13(6-31)36-14)7-38-3-1-2-12-16(33)17(34)21(37-12)30-9-27-15-19(24)25-8-26-20(15)30/h5,8-9,11-14,16-17,21,31-34H,1-4,6-7H2,(H2,23,28,35)(H2,24,25,26)/t11-,12+,13+,14+,16+,17+,21+/m0/s1

AuxInfo 1/1/N:21,19,22,10,6,20,18,1,2,7,11,15,14,17,3,12,13,8,5,4,16,9,30,29,24,23,25,26,28,27,37,34,35,36,31,33,32,38/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;s10;;s12;s11;s12;s13;s10;s7;s15;s14;s19;s21;d1s4;s1d5;d2s3;d8s9;s2s4s16;s6s9s17;s5;s8;d9;s15s16;s14s17;s11;s12;s13;s20;s18s22;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s30;s30;s34;s35;s36;s37;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-6.2255,-3.3426,0;-5.5538,-2.5949,0;-5.8664,-1.6451,0;-7.5159,-2.1831,0;-8.689,-4.4695,0;-8.3799,-5.4221,0;1.965,-4.3904,0;2.6343,-3.6455,0;-7.3783,-5.4249,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.8783,-3.8842,0;-4.5751,-2.8004,0;-.6605,-3.6225,0;-5.667,-5.7912,0;-1.6392,-3.417,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.8442,-1.4355,0;1.8258,-1.8263,0;-7.2099,-3.1403,0;0,1,0;-5.1981,-.9012,0;-8.4937,-1.9734,0;1.1523,-2.9869,0;-7.0671,-4.4697,0;-8.2004,-7.1629,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6892,-6.0005,0;-3.5965,-3.006,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-6.0691,-3.8175,0;-9.146,-4.6723,0;-8.9381,-4.036,0;-8.869,-5.5255,0;1.7146,-4.8232,0;2.969,-4.017,0;-7.4316,-5.922,0;.8978,-4.4578,0;2.5917,-2.5743,0;-8.2125,-3.5123,0;-4.6779,-3.2898,0;-4.4723,-2.3111,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-5.5624,-5.3023,0;-5.7717,-6.2801,0;-1.7419,-3.9063,0;-1.5364,-2.9277,0;-2.7206,-3.7008,0;-2.515,-2.7222,0;-.433,1.25,0;.433,1.25,0;-5.3531,-.4258,0;-4.7089,-1.0046,0;-8.6055,-7.456,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-4.3541,-5.6294,0;

Duplicates CHEMBL5189142

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189142.sdf

Formula	C₂₂H₃₀N₈O₇S
MW	550.59
InChIKey	VBHJTRJFKDJUNR-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.13
logP	-0.3167
PSA	255.21
MR	136.255
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.77126
PM7_Total_Energy_ev	-6840.20193
PM7_Electronic_Energy_ev	-69165.58576
PM7_Dipole_Debye	10.78168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	461.46
PM7_COSMO_Volue_cubic_ang	614.79
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.4449519505233113
OPENEYE_Name	4-amino-5-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]propylsulfanylmethyl]-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CCCSCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CSCCC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)c(nc1=O)N
InChI	1/C22H30N8O7S/c23-18-10(5-29(22(35)28-18)14-4-11(32)13(6-31)36-14)7-38-3-1-2-12-16(33)17(34)21(37-12)30-9-27-15-19(24)25-8-26-20(15)30/h5,8-9,11-14,16-17,21,31-34H,1-4,6-7H2,(H2,23,28,35)(H2,24,25,26)/f/h23-24H2
InChI_3D	1S/C22H30N8O7S/c23-18-10(5-29(22(35)28-18)14-4-11(32)13(6-31)36-14)7-38-3-1-2-12-16(33)17(34)21(37-12)30-9-27-15-19(24)25-8-26-20(15)30/h5,8-9,11-14,16-17,21,31-34H,1-4,6-7H2,(H2,23,28,35)(H2,24,25,26)/t11-,12+,13+,14+,16+,17+,21+/m0/s1
AuxInfo	1/1/N:21,19,22,10,6,20,18,1,2,7,11,15,14,17,3,12,13,8,5,4,16,9,30,29,24,23,25,26,28,27,37,34,35,36,31,33,32,38/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;s10;;s12;s11;s12;s13;s10;s7;s15;s14;s19;s21;d1s4;s1d5;d2s3;d8s9;s2s4s16;s6s9s17;s5;s8;d9;s15s16;s14s17;s11;s12;s13;s20;s18s22;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s30;s30;s34;s35;s36;s37;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-6.2255,-3.3426,0;-5.5538,-2.5949,0;-5.8664,-1.6451,0;-7.5159,-2.1831,0;-8.689,-4.4695,0;-8.3799,-5.4221,0;1.965,-4.3904,0;2.6343,-3.6455,0;-7.3783,-5.4249,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.8783,-3.8842,0;-4.5751,-2.8004,0;-.6605,-3.6225,0;-5.667,-5.7912,0;-1.6392,-3.417,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.8442,-1.4355,0;1.8258,-1.8263,0;-7.2099,-3.1403,0;0,1,0;-5.1981,-.9012,0;-8.4937,-1.9734,0;1.1523,-2.9869,0;-7.0671,-4.4697,0;-8.2004,-7.1629,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6892,-6.0005,0;-3.5965,-3.006,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-6.0691,-3.8175,0;-9.146,-4.6723,0;-8.9381,-4.036,0;-8.869,-5.5255,0;1.7146,-4.8232,0;2.969,-4.017,0;-7.4316,-5.922,0;.8978,-4.4578,0;2.5917,-2.5743,0;-8.2125,-3.5123,0;-4.6779,-3.2898,0;-4.4723,-2.3111,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-5.5624,-5.3023,0;-5.7717,-6.2801,0;-1.7419,-3.9063,0;-1.5364,-2.9277,0;-2.7206,-3.7008,0;-2.515,-2.7222,0;-.433,1.25,0;.433,1.25,0;-5.3531,-.4258,0;-4.7089,-1.0046,0;-8.6055,-7.456,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-4.3541,-5.6294,0;
Duplicates	CHEMBL5189142
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189142.sdf