CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08163_p0 (7731)

Formula C₁₇H₂₇N₇O₄

MW 393.45

InChIKey XUKYGMIDWKBMIW-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.59

logP 0.5545

PSA 157.8

MR 102.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.22328

PM7_Total_Energy_ev -4934.11454

PM7_Electronic_Energy_ev -42159.06285

PM7_Dipole_Debye 1.42111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 402.82

PM7_COSMO_Volue_cubic_ang 474.15

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.796026521632853

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-vinyl-purin-9-yl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)CN(C)CCCCON)O)O)C=C

Canonical_SMILES NOCCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C=C)nc2c1ncnc2N)C

InChI 1/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/f/h18H2

InChI_3D 1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

AuxInfo 1/1/N:6,12,7,14,15,16,17,13,1,10,5,2,8,9,4,3,11,22,23,19,18,20,24,21,26,27,28,25/F:m/rA:55cCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s5d6;;s8;s8;s9;;s10;;s14;s14;s15;d1s3;s1d4;s2d5;s3s5s11;s4;;s12s13s16;s10s11;s8;s9;s17s23;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s23;s23;s26;s27;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;3.9177,-.1454,0;3.4178,-1.0114,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.2165,-2.6209,0;.0735,-3.7767,0;-2.2398,-5.0607,0;-2.9071,-5.8055,0;-1.5725,-4.3159,0;-3.5744,-6.5503,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.2204,-7.0895,0;-.9052,-3.5712,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.2417,-7.295,0;-1.3007,-1.7643,0;3.6677,.2876,0;4.4177,-.1454,0;3.6678,-1.4444,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.6917,-2.7765,0;-.7414,-2.4652,0;-1.3722,-2.1457,0;-.0293,-4.266,0;.1762,-3.2874,0;-2.6122,-4.7271,0;-1.8674,-5.3944,0;-3.2795,-5.4718,0;-2.5347,-6.1391,0;-1.9449,-3.9823,0;-1.2001,-4.6496,0;-3.9468,-6.2166,0;-3.202,-6.8839,0;-.433,1.25,0;.433,1.25,0;-5.3761,-6.6144,0;-5.5541,-7.4619,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB08163_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p0.sdf

Formula	C₁₇H₂₇N₇O₄
MW	393.45
InChIKey	XUKYGMIDWKBMIW-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.59
logP	0.5545
PSA	157.8
MR	102.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.22328
PM7_Total_Energy_ev	-4934.11454
PM7_Electronic_Energy_ev	-42159.06285
PM7_Dipole_Debye	1.42111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	402.82
PM7_COSMO_Volue_cubic_ang	474.15
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.796026521632853
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-vinyl-purin-9-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)CN(C)CCCCON)O)O)C=C
Canonical_SMILES	NOCCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C=C)nc2c1ncnc2N)C
InChI	1/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/f/h18H2
InChI_3D	1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
AuxInfo	1/1/N:6,12,7,14,15,16,17,13,1,10,5,2,8,9,4,3,11,22,23,19,18,20,24,21,26,27,28,25/F:m/rA:55cCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s5d6;;s8;s8;s9;;s10;;s14;s14;s15;d1s3;s1d4;s2d5;s3s5s11;s4;;s12s13s16;s10s11;s8;s9;s17s23;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s23;s23;s26;s27;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;3.9177,-.1454,0;3.4178,-1.0114,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.2165,-2.6209,0;.0735,-3.7767,0;-2.2398,-5.0607,0;-2.9071,-5.8055,0;-1.5725,-4.3159,0;-3.5744,-6.5503,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.2204,-7.0895,0;-.9052,-3.5712,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.2417,-7.295,0;-1.3007,-1.7643,0;3.6677,.2876,0;4.4177,-.1454,0;3.6678,-1.4444,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.6917,-2.7765,0;-.7414,-2.4652,0;-1.3722,-2.1457,0;-.0293,-4.266,0;.1762,-3.2874,0;-2.6122,-4.7271,0;-1.8674,-5.3944,0;-3.2795,-5.4718,0;-2.5347,-6.1391,0;-1.9449,-3.9823,0;-1.2001,-4.6496,0;-3.9468,-6.2166,0;-3.202,-6.8839,0;-.433,1.25,0;.433,1.25,0;-5.3761,-6.6144,0;-5.5541,-7.4619,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB08163_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p0.sdf