CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04440 (4754)

Formula C₁₀H₁₂N₄O₄

MW 252.23

InChIKey MRWXACSTFXYYMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -1.5622

PSA 113.52

MR 58.2694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.13199

PM7_Total_Energy_ev -3314.3505

PM7_Electronic_Energy_ev -21454.38084

PM7_Dipole_Debye 4.88084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 246.05

PM7_COSMO_Volue_cubic_ang 272.18

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -5.706

PM7_Electronigativity_ev 5.706

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 3.6500488789237666

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3,4-diol

SMILES c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2

InChI 1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2

InChI_3D 1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1

AuxInfo 1/0/N:1,10,2,3,4,8,6,7,5,9,11,12,13,14,18,16,17,15/rA:30cCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;;d1;s4;;s6;s6;s7;s8;s1d2;s2d5;d3s4;s3s5s9;s8s9;s6;s7;s10;s1;s2;s3;s6;s7;s8;s9;s10;s10;s16;s17;s18;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;0,.5,0;-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;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB04440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04440.sdf

Formula	C₁₀H₁₂N₄O₄
MW	252.23
InChIKey	MRWXACSTFXYYMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-1.5622
PSA	113.52
MR	58.2694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.13199
PM7_Total_Energy_ev	-3314.3505
PM7_Electronic_Energy_ev	-21454.38084
PM7_Dipole_Debye	4.88084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	246.05
PM7_COSMO_Volue_cubic_ang	272.18
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-5.706
PM7_Electronigativity_ev	5.706
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	3.6500488789237666
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3,4-diol
SMILES	c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2
InChI	1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2
InChI_3D	1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
AuxInfo	1/0/N:1,10,2,3,4,8,6,7,5,9,11,12,13,14,18,16,17,15/rA:30cCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;;d1;s4;;s6;s6;s7;s8;s1d2;s2d5;d3s4;s3s5s9;s8s9;s6;s7;s10;s1;s2;s3;s6;s7;s8;s9;s10;s10;s16;s17;s18;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;0,.5,0;-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;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB04440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04440.sdf