CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13122_t0 (10888)

Formula C₁₅H₂₀N₆O₆

MW 380.36

InChIKey AQLVRTWKJDTWQQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.48

logP 0.4959

PSA 164.21

MR 91.1368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.01247

PM7_Total_Energy_ev -4996.72531

PM7_Electronic_Energy_ev -38935.90103

PM7_Dipole_Debye 3.25443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 366.91

PM7_COSMO_Volue_cubic_ang 414.06

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.1665707133917396

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl nitrate

SMILES c1nc2c(c(n1)NC3CCCC3)ncn2C4C(C(C(O4)CO[N+](=O)[O-])O)O

Canonical_SMILES O[N](=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1

InChI 1/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/f/h19H

InChI_3D 1S/C15H21N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,24,25)(H,16,17,19)/t9-,11-,12-,15-/m1/s1

AuxInfo 1/1/N:6,7,8,9,15,1,2,10,13,3,11,12,5,4,14,17,16,18,20,19,21,25,26,22,23,27,24/E:(1,2)(3,4)(24,25)/F:m/E:m/CRV:21.5/rA:47cCCCCCCCCCCCCCCCNNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8s9;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s5s10;;s21;d21;s13s14;s11;s12;s15s21;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s20;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.5152,3.4926,0;-2.4683,3.1847,0;-.9261,2.6828,0;-2.4681,2.1802,0;-1.5155,1.875,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.3065,-4.1618,0;-3.2851,-3.9563,0;-1.9951,-5.1121,0;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;-1.7182,3.9496,0;-1.0822,3.7426,0;-2.9656,3.1326,0;-2.5718,3.6739,0;-.5544,3.0173,0;-.5549,2.3479,0;-2.5707,1.6909,0;-2.9654,2.2317,0;-1.718,1.4178,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB13122_t0;DB13122_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13122_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13122_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13122_t0.sdf

Formula	C₁₅H₂₀N₆O₆
MW	380.36
InChIKey	AQLVRTWKJDTWQQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.48
logP	0.4959
PSA	164.21
MR	91.1368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.01247
PM7_Total_Energy_ev	-4996.72531
PM7_Electronic_Energy_ev	-38935.90103
PM7_Dipole_Debye	3.25443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	366.91
PM7_COSMO_Volue_cubic_ang	414.06
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.1665707133917396
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl nitrate
SMILES	c1nc2c(c(n1)NC3CCCC3)ncn2C4C(C(C(O4)CO[N+](=O)[O-])O)O
Canonical_SMILES	O[N](=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1
InChI	1/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/f/h19H
InChI_3D	1S/C15H21N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,24,25)(H,16,17,19)/t9-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:6,7,8,9,15,1,2,10,13,3,11,12,5,4,14,17,16,18,20,19,21,25,26,22,23,27,24/E:(1,2)(3,4)(24,25)/F:m/E:m/CRV:21.5/rA:47cCCCCCCCCCCCCCCCNNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8s9;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s5s10;;s21;d21;s13s14;s11;s12;s15s21;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s20;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.5152,3.4926,0;-2.4683,3.1847,0;-.9261,2.6828,0;-2.4681,2.1802,0;-1.5155,1.875,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.3065,-4.1618,0;-3.2851,-3.9563,0;-1.9951,-5.1121,0;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;-1.7182,3.9496,0;-1.0822,3.7426,0;-2.9656,3.1326,0;-2.5718,3.6739,0;-.5544,3.0173,0;-.5549,2.3479,0;-2.5707,1.6909,0;-2.9654,2.2317,0;-1.718,1.4178,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB13122_t0;DB13122_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13122_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13122_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13122_t0.sdf