CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178091 (94253)

Formula C₁₀H₁₄N₂O₆

MW 258.23

InChIKey DXEJZRDJXRVUPN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP -2.7724

PSA 124.78

MR 59.2351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.15394

PM7_Total_Energy_ev -3561.65557

PM7_Electronic_Energy_ev -22729.04904

PM7_Dipole_Debye 5.54317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 254.73

PM7_COSMO_Volue_cubic_ang 280.98

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 2.752388103523271

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

SMILES c1c(c(=O)n(c(=O)[nH]1)C)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(=O)n(c1=O)C

InChI 1/C10H14N2O6/c1-12-9(16)4(2-11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,17)/f/h11H

InChI_3D 1S/C10H14N2O6/c1-12-9(16)4(2-11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,17)/t5-,6-,7-,8+/m1/s1

AuxInfo 1/1/N:9,1,10,2,8,7,6,5,3,4,11,12,18,17,16,13,14,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;;s8;s1s4;s3s4s9;d3;d4;s5s8;s6;s7;s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.6048,-1.1743,0;-2.4735,-.676,0;-2.2704,.3048,0;2.6001,-.5012,0;-2.2772,2.0548,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.2716,.413,0;-.299,-2.3393,0;-4.1402,-.1426,0;-2.281,3.0547,0;-.4337,1.2538,0;-.5701,-.9047,0;-1.8972,-1.5799,0;-2.6752,-1.1335,0;-2.7679,.3548,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.7772,2.0567,0;-2.7772,2.0528,0;.8674,2.0126,0;-.4007,-2.8289,0;-4.5103,-.4788,0;-1.849,3.3064,0;

Duplicates ChEBI178091

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178091.sdf

Formula	C₁₀H₁₄N₂O₆
MW	258.23
InChIKey	DXEJZRDJXRVUPN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	-2.7724
PSA	124.78
MR	59.2351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.15394
PM7_Total_Energy_ev	-3561.65557
PM7_Electronic_Energy_ev	-22729.04904
PM7_Dipole_Debye	5.54317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	254.73
PM7_COSMO_Volue_cubic_ang	280.98
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	2.752388103523271
OPENEYE_Name	5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)n(c(=O)[nH]1)C)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(=O)n(c1=O)C
InChI	1/C10H14N2O6/c1-12-9(16)4(2-11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,17)/f/h11H
InChI_3D	1S/C10H14N2O6/c1-12-9(16)4(2-11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,17)/t5-,6-,7-,8+/m1/s1
AuxInfo	1/1/N:9,1,10,2,8,7,6,5,3,4,11,12,18,17,16,13,14,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;;s8;s1s4;s3s4s9;d3;d4;s5s8;s6;s7;s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.6048,-1.1743,0;-2.4735,-.676,0;-2.2704,.3048,0;2.6001,-.5012,0;-2.2772,2.0548,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.2716,.413,0;-.299,-2.3393,0;-4.1402,-.1426,0;-2.281,3.0547,0;-.4337,1.2538,0;-.5701,-.9047,0;-1.8972,-1.5799,0;-2.6752,-1.1335,0;-2.7679,.3548,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.7772,2.0567,0;-2.7772,2.0528,0;.8674,2.0126,0;-.4007,-2.8289,0;-4.5103,-.4788,0;-1.849,3.3064,0;
Duplicates	ChEBI178091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178091.sdf