CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02472_t1 (2743)

Formula C₁₀H₁₄N₄O₅

MW 270.24

InChIKey ZWTNXGIZBOQCAJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -2.3987

PSA 130.94

MR 69.0038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.26325

PM7_Total_Energy_ev -3636.77662

PM7_Electronic_Energy_ev -24260.04443

PM7_Dipole_Debye 2.59696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.676

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 260.22

PM7_COSMO_Volue_cubic_ang 288

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 7.676

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -4.1385

PM7_Electronigativity_ev 4.1385

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 2.420803144876325

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-1~{H}-purin-6-one

SMILES c1[nH]c(=O)c2c(n1)N(CN2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNc2c1nc[nH]c2=O

InChI 1/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/f/h12H

InChI_3D 1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,5,8,2,6,7,3,4,9,12,11,13,14,19,17,18,15,16/F:m/rA:33cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;s1s4;d1s3;s2s5;s3s5s9;d4;s8s9;s6;s7;s10;s1;s5;s5;s6;s7;s8;s9;s10;s10;s11;s13;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;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;0,1,0;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;2.7893,-.6769,0;2.7894,-1.3461,0;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;-1.3017,-.2592,0;1.9803,.2786,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB02472_t1;DB03015_p0_t1;DB03015_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t1.sdf

Formula	C₁₀H₁₄N₄O₅
MW	270.24
InChIKey	ZWTNXGIZBOQCAJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-2.3987
PSA	130.94
MR	69.0038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.26325
PM7_Total_Energy_ev	-3636.77662
PM7_Electronic_Energy_ev	-24260.04443
PM7_Dipole_Debye	2.59696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.676
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	260.22
PM7_COSMO_Volue_cubic_ang	288
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	7.676
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-4.1385
PM7_Electronigativity_ev	4.1385
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	2.420803144876325
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-1~{H}-purin-6-one
SMILES	c1[nH]c(=O)c2c(n1)N(CN2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNc2c1nc[nH]c2=O
InChI	1/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/f/h12H
InChI_3D	1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,5,8,2,6,7,3,4,9,12,11,13,14,19,17,18,15,16/F:m/rA:33cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;s1s4;d1s3;s2s5;s3s5s9;d4;s8s9;s6;s7;s10;s1;s5;s5;s6;s7;s8;s9;s10;s10;s11;s13;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;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;0,1,0;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;2.7893,-.6769,0;2.7894,-1.3461,0;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;-1.3017,-.2592,0;1.9803,.2786,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB02472_t1;DB03015_p0_t1;DB03015_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t1.sdf