CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02796_t1 (3066)

Formula C₁₁H₁₃N₃O₅

MW 267.24

InChIKey WKDMPDYUJKSXBW-YHMJCDSINA-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 -150.09257

PM7_Total_Energy_ev -3560.90668

PM7_Electronic_Energy_ev -23136.51337

PM7_Dipole_Debye 2.88962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 259.75

PM7_COSMO_Volue_cubic_ang 288.96

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.5554709551766965

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

SMILES c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=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/h14H

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;s5s6;s1s4;s3d5;d6;s7s10;s8;s9;s11;s1;s5;s7;s8;s9;s10;s11;s11;s12;s13;s17;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.309,-.9511,0;.4094,-1.9459,0;1.3887,-2.1556,0;1.8929,-1.2902,0;3.0672,.0074,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-1.8258,2.8263,0;1.2221,-.5424,0;-1.3406,-1.9403,0;2.9852,-2.8723,0;3.7382,.7488,0;1.092,.8148,0;-3.1265,.062,0;-.1803,-1.054,0;.356,-2.4431,0;1.2331,-2.6308,0;2.2964,-1.5854,0;2.6964,.3429,0;3.4379,-.3282,0;-3.1275,1.5671,0;.1545,2.1049,0;-1.592,-2.3725,0;3.036,-3.3697,0;3.5849,1.2247,0;

Duplicates DB02796_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t1.sdf

Formula	C₁₁H₁₃N₃O₅
MW	267.24
InChIKey	WKDMPDYUJKSXBW-YHMJCDSINA-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	-150.09257
PM7_Total_Energy_ev	-3560.90668
PM7_Electronic_Energy_ev	-23136.51337
PM7_Dipole_Debye	2.88962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	259.75
PM7_COSMO_Volue_cubic_ang	288.96
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.5554709551766965
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=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/h14H
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;s5s6;s1s4;s3d5;d6;s7s10;s8;s9;s11;s1;s5;s7;s8;s9;s10;s11;s11;s12;s13;s17;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.309,-.9511,0;.4094,-1.9459,0;1.3887,-2.1556,0;1.8929,-1.2902,0;3.0672,.0074,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-1.8258,2.8263,0;1.2221,-.5424,0;-1.3406,-1.9403,0;2.9852,-2.8723,0;3.7382,.7488,0;1.092,.8148,0;-3.1265,.062,0;-.1803,-1.054,0;.356,-2.4431,0;1.2331,-2.6308,0;2.2964,-1.5854,0;2.6964,.3429,0;3.4379,-.3282,0;-3.1275,1.5671,0;.1545,2.1049,0;-1.592,-2.3725,0;3.036,-3.3697,0;3.5849,1.2247,0;
Duplicates	DB02796_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02796_t1.sdf