CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17161_p7 (6186)

Formula C₂₁H₂₈N₇O₅

MW 458.5

InChIKey NVZJDPXVSWFFJJ-WTKUJRFMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.42

logP -1.4226

PSA 173.5

MR 119.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.39024

PM7_Total_Energy_ev -5729.60829

PM7_Electronic_Energy_ev -52411.63211

PM7_Dipole_Debye 20.00132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.199

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 437.02

PM7_COSMO_Volue_cubic_ang 537.95

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 10.199

PM7_Energy_Gap_ev 6.321

PM7_Global_Hardness_ev 3.1605

PM7_Global_Softness_ev 0.31640563202024996

PM7_Chemical_Potential_ev -7.0385

PM7_Electronigativity_ev 7.0385

PM7_Back_Donation_Energy_ev -0.790125

PM7_Electrophilicity_ev 7.837443798449613

OPENEYE_Name [(1~{S})-2-[[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)[NH3+])O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])O)n1cnc2c1ncnc2N(C)C

InChI 1/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/fC21H28N7O5/h22,26H/q+1

InChI_3D 1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,19,20,5,6,7,9,21,15,13,8,14,11,10,12,16,26,23,22,24,27,28,25,33,31,32,29,30/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;;;s7;s15;s12s19;d5s10;s5d11;d6s8;s6s10s16;s21;s12s13;s11s17s18;d12;s15s16;s9;s14;s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s26;s27;s31;s32;s33;s26;/rC:1.916,-8.5119,0;3.3198,-9.5316,0;1.3253,-9.3253,0;2.7291,-10.3449,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.9103,-8.6192,0;.868,-.5079,0;1.7288,-10.2458,0;.868,-1.515,0;;3.2765,-6.4134,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;3.4979,-7.8101,0;-.6605,-3.6225,0;4.0856,-7.001,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;4.6733,-6.1919,0;3.3809,-5.4188,0;0,1,0;2.363,-6.8202,0;1.1523,-2.9869,0;1.1411,-11.0549,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.7132,-8.0549,0;3.8171,-9.583,0;.8282,-9.2716,0;2.9338,-10.801,0;-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;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;3.9025,-8.104,0;3.0934,-7.5163,0;-.7633,-4.1119,0;-.5577,-3.1332,0;4.4902,-7.2949,0;5.0778,-6.4858,0;4.2687,-5.8981,0;3.8376,-5.2154,0;.6439,-11.0027,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;4.9671,-5.7874,0;

Duplicates ChEBI17161_p7;ChEBI58037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p7.sdf

Formula	C₂₁H₂₈N₇O₅
MW	458.5
InChIKey	NVZJDPXVSWFFJJ-WTKUJRFMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.42
logP	-1.4226
PSA	173.5
MR	119.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.39024
PM7_Total_Energy_ev	-5729.60829
PM7_Electronic_Energy_ev	-52411.63211
PM7_Dipole_Debye	20.00132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.199
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	437.02
PM7_COSMO_Volue_cubic_ang	537.95
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	10.199
PM7_Energy_Gap_ev	6.321
PM7_Global_Hardness_ev	3.1605
PM7_Global_Softness_ev	0.31640563202024996
PM7_Chemical_Potential_ev	-7.0385
PM7_Electronigativity_ev	7.0385
PM7_Back_Donation_Energy_ev	-0.790125
PM7_Electrophilicity_ev	7.837443798449613
OPENEYE_Name	[(1~{S})-2-[[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)[NH3+])O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])O)n1cnc2c1ncnc2N(C)C
InChI	1/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/fC21H28N7O5/h22,26H/q+1
InChI_3D	1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,19,20,5,6,7,9,21,15,13,8,14,11,10,12,16,26,23,22,24,27,28,25,33,31,32,29,30/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;;;s7;s15;s12s19;d5s10;s5d11;d6s8;s6s10s16;s21;s12s13;s11s17s18;d12;s15s16;s9;s14;s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s26;s27;s31;s32;s33;s26;/rC:1.916,-8.5119,0;3.3198,-9.5316,0;1.3253,-9.3253,0;2.7291,-10.3449,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.9103,-8.6192,0;.868,-.5079,0;1.7288,-10.2458,0;.868,-1.515,0;;3.2765,-6.4134,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;3.4979,-7.8101,0;-.6605,-3.6225,0;4.0856,-7.001,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;4.6733,-6.1919,0;3.3809,-5.4188,0;0,1,0;2.363,-6.8202,0;1.1523,-2.9869,0;1.1411,-11.0549,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.7132,-8.0549,0;3.8171,-9.583,0;.8282,-9.2716,0;2.9338,-10.801,0;-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;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;3.9025,-8.104,0;3.0934,-7.5163,0;-.7633,-4.1119,0;-.5577,-3.1332,0;4.4902,-7.2949,0;5.0778,-6.4858,0;4.2687,-5.8981,0;3.8376,-5.2154,0;.6439,-11.0027,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;4.9671,-5.7874,0;
Duplicates	ChEBI17161_p7;ChEBI58037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p7.sdf