CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04102_p7 (4401)

Formula C₁₀H₁₅N₆O₃

MW 267.27

InChIKey CQKMBZHLOYVGHW-IICPVEIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -2.1492

PSA 146.95

MR 65.4771

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.03907

PM7_Total_Energy_ev -3426.05868

PM7_Electronic_Energy_ev -23617.62774

PM7_Dipole_Debye 10.98956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.808

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 264.67

PM7_COSMO_Volue_cubic_ang 294.53

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 11.808

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -7.97

PM7_Electronigativity_ev 7.97

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 8.275260552371027

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]ammonium

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)[NH3+])n1cnc2c1ncnc2N

InChI 1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/fC10H15N6O3/h11H,12H2/q+1

InChI_3D 1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,18,17/F:m/rA:34cCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;s8s9;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s18;s19;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;2.1348,-2.7774,0;4.8929,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0482,-5.5122,0;3.0479,-2.3687,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7352,-3.7706,0;3.0589,-4.4571,0;4.1222,-3.4117,0;1.6455,-2.8803,0;4.5222,-1.4834,0;5.2637,-2.1545,0;-.433,1.25,0;.433,1.25,0;2.5453,-5.5657,0;1.5511,-5.4588,0;4.8618,-5.196,0;5.4107,-.6016,0;1.9948,-6.0094,0;

Duplicates DB04102_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p7.sdf

Formula	C₁₀H₁₅N₆O₃
MW	267.27
InChIKey	CQKMBZHLOYVGHW-IICPVEIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-2.1492
PSA	146.95
MR	65.4771
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.03907
PM7_Total_Energy_ev	-3426.05868
PM7_Electronic_Energy_ev	-23617.62774
PM7_Dipole_Debye	10.98956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.808
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	264.67
PM7_COSMO_Volue_cubic_ang	294.53
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	11.808
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-7.97
PM7_Electronigativity_ev	7.97
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	8.275260552371027
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]ammonium
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)[NH3+])n1cnc2c1ncnc2N
InChI	1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/fC10H15N6O3/h11H,12H2/q+1
InChI_3D	1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,18,17/F:m/rA:34cCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;s8s9;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s18;s19;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;2.1348,-2.7774,0;4.8929,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0482,-5.5122,0;3.0479,-2.3687,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7352,-3.7706,0;3.0589,-4.4571,0;4.1222,-3.4117,0;1.6455,-2.8803,0;4.5222,-1.4834,0;5.2637,-2.1545,0;-.433,1.25,0;.433,1.25,0;2.5453,-5.5657,0;1.5511,-5.4588,0;4.8618,-5.196,0;5.4107,-.6016,0;1.9948,-6.0094,0;
Duplicates	DB04102_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p7.sdf