CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27240 (7558)

Formula C₁₁H₁₄N₂O₉

MW 318.24

InChIKey RVCNQQGZJWVLIP-NLVQTBMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.74

logP -3.3885

PSA 171.31

MR 67.3399

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.84936

PM7_Total_Energy_ev -4569.74507

PM7_Electronic_Energy_ev -30552.51717

PM7_Dipole_Debye 3.08553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 299.23

PM7_COSMO_Volue_cubic_ang 327.55

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 3.065503552601421

OPENEYE_Name 2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]oxyacetic acid

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(OCC(=O)O)c(=O)[nH]c1=O

InChI 1/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/f/h12,15H

InChI_3D 1S/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:1,11,10,2,8,5,6,7,3,9,4,12,13,21,16,18,19,20,14,15,22,17/E:(15,16)/F:1,11,10,2,8,5,6,7,3,9,4,12,13,21,18,16,19,20,14,15,22,17/rA:36cCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;s5;s8;s3s4;s1s4s9;d3;d4;d5;s8s9;s5;s6;s7;s11;s2s10;s1;s6;s7;s8;s9;s10;s10;s11;s11;s12;s18;s19;s20;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8626,-2.5012,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.864,-1.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7279,-3.0024,0;-.1318,2.4083,0;.0041,-3,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.8653,-.5012,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.364,-1.5019,0;-.364,-1.5005,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;.0048,-3.5,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates ChEBI27240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27240.sdf

Formula	C₁₁H₁₄N₂O₉
MW	318.24
InChIKey	RVCNQQGZJWVLIP-NLVQTBMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.74
logP	-3.3885
PSA	171.31
MR	67.3399
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.84936
PM7_Total_Energy_ev	-4569.74507
PM7_Electronic_Energy_ev	-30552.51717
PM7_Dipole_Debye	3.08553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	299.23
PM7_COSMO_Volue_cubic_ang	327.55
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	3.065503552601421
OPENEYE_Name	2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]oxyacetic acid
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)OCC(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(OCC(=O)O)c(=O)[nH]c1=O
InChI	1/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/f/h12,15H
InChI_3D	1S/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:1,11,10,2,8,5,6,7,3,9,4,12,13,21,16,18,19,20,14,15,22,17/E:(15,16)/F:1,11,10,2,8,5,6,7,3,9,4,12,13,21,18,16,19,20,14,15,22,17/rA:36cCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;s5;s8;s3s4;s1s4s9;d3;d4;d5;s8s9;s5;s6;s7;s11;s2s10;s1;s6;s7;s8;s9;s10;s10;s11;s11;s12;s18;s19;s20;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8626,-2.5012,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.864,-1.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7279,-3.0024,0;-.1318,2.4083,0;.0041,-3,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.8653,-.5012,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.364,-1.5019,0;-.364,-1.5005,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;.0048,-3.5,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	ChEBI27240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27240.sdf