CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20605_p0 (7247)

Formula C₁₁H₁₇N₃O₆

MW 287.27

InChIKey ZXQHKBUIXRFZBV-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP -2.7416

PSA 136.81

MR 66.8438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.66951

PM7_Total_Energy_ev -3910.73161

PM7_Electronic_Energy_ev -26845.17607

PM7_Dipole_Debye 7.6498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 287.17

PM7_COSMO_Volue_cubic_ang 317.48

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.7112934352831726

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)CNC

Canonical_SMILES CNCc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/f/h13H

InChI_3D 1S/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/t6-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:9,10,1,11,2,7,5,6,3,8,4,14,12,13,20,18,19,15,16,17/F:m/rA:37cCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;;s2;s7;s3s4;s1s4s8;s9s10;d3;d4;s7s8;s5;s6;s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.5974,-.5036,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;-1.7307,-1.0024,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.8468,-.9369,0;-2.348,-.0702,0;-3.0307,-.2542,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;-1.73,-1.5024,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates ChEBI20605_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20605_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20605_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20605_p0.sdf

Formula	C₁₁H₁₇N₃O₆
MW	287.27
InChIKey	ZXQHKBUIXRFZBV-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	-2.7416
PSA	136.81
MR	66.8438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.66951
PM7_Total_Energy_ev	-3910.73161
PM7_Electronic_Energy_ev	-26845.17607
PM7_Dipole_Debye	7.6498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	287.17
PM7_COSMO_Volue_cubic_ang	317.48
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.7112934352831726
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)CNC
Canonical_SMILES	CNCc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/f/h13H
InChI_3D	1S/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/t6-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:9,10,1,11,2,7,5,6,3,8,4,14,12,13,20,18,19,15,16,17/F:m/rA:37cCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;;s2;s7;s3s4;s1s4s8;s9s10;d3;d4;s7s8;s5;s6;s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.5974,-.5036,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;-1.7307,-1.0024,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.8468,-.9369,0;-2.348,-.0702,0;-3.0307,-.2542,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;-1.73,-1.5024,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	ChEBI20605_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20605_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20605_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20605_p0.sdf