CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02898_t0 (3175)

Formula C₁₀H₁₂N₆O₂

MW 248.24

InChIKey UYPMMHCTXQIWDX-ISAILUAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.5025

PSA 118.81

MR 66.6108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.1437

PM7_Total_Energy_ev -3097.41978

PM7_Electronic_Energy_ev -19542.48843

PM7_Dipole_Debye 5.87449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 263.23

PM7_COSMO_Volue_cubic_ang 271.04

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.7385312023012798

OPENEYE_Name (5~{R})-5-[(2-amino-9~{H}-purin-6-yl)oxymethyl]pyrrolidin-2-one

SMILES c1nc2c([nH]1)nc(nc2OCC3CCC(=O)N3)N

Canonical_SMILES Nc1nc(OC[C@H]2CCC(=O)N2)c2c(n1)[nH]cn2

InChI 1/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/f/h13-14H,11H2

InChI_3D 1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1

AuxInfo 1/1/N:8,7,10,1,9,6,2,3,4,5,16,11,14,15,12,13,17,18/F:m/rA:30cCCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s8;s9;d1s2;s3d5;d4s5;s1s3;s6s9;s5;d6;s4s10;s1;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s16;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.3833,3.9948,0;-3.3348,3.6873,0;-3.3337,2.6858,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7916,3.1881,0;-1.7333,-2.0149,0;-2.0757,4.9463,0;0,1,0;2.9178,-1.0115,0;-3.832,3.6349,0;-3.4384,4.1764,0;-3.4379,2.1968,0;-3.831,2.7379,0;-2.5852,1.9184,0;-.616,1.933,0;-1.116,1.067,0;1.9803,-2.3018,0;-1.2916,3.1894,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB02898_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02898_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02898_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02898_t0.sdf

Formula	C₁₀H₁₂N₆O₂
MW	248.24
InChIKey	UYPMMHCTXQIWDX-ISAILUAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.5025
PSA	118.81
MR	66.6108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.1437
PM7_Total_Energy_ev	-3097.41978
PM7_Electronic_Energy_ev	-19542.48843
PM7_Dipole_Debye	5.87449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	263.23
PM7_COSMO_Volue_cubic_ang	271.04
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.7385312023012798
OPENEYE_Name	(5~{R})-5-[(2-amino-9~{H}-purin-6-yl)oxymethyl]pyrrolidin-2-one
SMILES	c1nc2c([nH]1)nc(nc2OCC3CCC(=O)N3)N
Canonical_SMILES	Nc1nc(OC[C@H]2CCC(=O)N2)c2c(n1)[nH]cn2
InChI	1/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/f/h13-14H,11H2
InChI_3D	1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1
AuxInfo	1/1/N:8,7,10,1,9,6,2,3,4,5,16,11,14,15,12,13,17,18/F:m/rA:30cCCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s8;s9;d1s2;s3d5;d4s5;s1s3;s6s9;s5;d6;s4s10;s1;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s16;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.3833,3.9948,0;-3.3348,3.6873,0;-3.3337,2.6858,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7916,3.1881,0;-1.7333,-2.0149,0;-2.0757,4.9463,0;0,1,0;2.9178,-1.0115,0;-3.832,3.6349,0;-3.4384,4.1764,0;-3.4379,2.1968,0;-3.831,2.7379,0;-2.5852,1.9184,0;-.616,1.933,0;-1.116,1.067,0;1.9803,-2.3018,0;-1.2916,3.1894,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB02898_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02898_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02898_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02898_t0.sdf