CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02796_t0 (3065)

Formula C₁₁H₁₃N₃O₅

MW 267.24

InChIKey WKDMPDYUJKSXBW-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP -1.5948

PSA 131.46

MR 63.3648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.47615

PM7_Total_Energy_ev -3560.77387

PM7_Electronic_Energy_ev -23394.21016

PM7_Dipole_Debye 7.20793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 255.27

PM7_COSMO_Volue_cubic_ang 284.1

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.470755875576037

OPENEYE_Name 7-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c(c2c([nH]1)c(=O)nc[nH]2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1[nH]cnc2=O

InChI 1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/f/h13H

InChI_3D 1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:1,11,5,2,10,3,4,9,8,7,6,13,14,12,19,18,17,15,16/F:m/rA:32cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;d5s6;s1s4;s3s5;d6;s7s10;s8;s9;s11;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;1.0837,-4.5334,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-1.8258,2.8263,0;.6412,-2.6597,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;-3.1265,.062,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-1.8261,-.6853,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;

Duplicates DB02796_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t0.sdf

Formula	C₁₁H₁₃N₃O₅
MW	267.24
InChIKey	WKDMPDYUJKSXBW-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	-1.5948
PSA	131.46
MR	63.3648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.47615
PM7_Total_Energy_ev	-3560.77387
PM7_Electronic_Energy_ev	-23394.21016
PM7_Dipole_Debye	7.20793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	255.27
PM7_COSMO_Volue_cubic_ang	284.1
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.470755875576037
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)nc[nH]2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1[nH]cnc2=O
InChI	1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/f/h13H
InChI_3D	1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:1,11,5,2,10,3,4,9,8,7,6,13,14,12,19,18,17,15,16/F:m/rA:32cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;d5s6;s1s4;s3s5;d6;s7s10;s8;s9;s11;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;1.0837,-4.5334,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-1.8258,2.8263,0;.6412,-2.6597,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;-3.1265,.062,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-1.8261,-.6853,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;
Duplicates	DB02796_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t0.sdf