CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17802 (6639)

Formula C₉H₁₂N₂O₆

MW 244.2

InChIKey PTJWIQPHWPFNBW-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.95

logP -2.7828

PSA 135.64

MR 54.3338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.45058

PM7_Total_Energy_ev -3411.89937

PM7_Electronic_Energy_ev -20709.10341

PM7_Dipole_Debye 6.4224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 238.29

PM7_COSMO_Volue_cubic_ang 259.87

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 2.9001136264693077

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

SMILES c1c(c(=O)[nH]c(=O)[nH]1)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)[nH]c1=O

InChI 1/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/f/h10-11H

InChI_3D 1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:1,9,2,8,7,6,5,3,4,10,11,17,16,15,12,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;s8;s1s4;s3s4;d3;d4;s5s8;s6;s7;s9;s1;s5;s6;s7;s8;s9;s9;s10;s11;s15;s16;s17;/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;-2.2772,2.0548,0;.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;-1.7772,2.0567,0;-2.7772,2.0528,0;.8674,2.0126,0;2.1675,-.2506,0;-.4007,-2.8289,0;-4.5103,-.4788,0;-1.849,3.3064,0;

Duplicates ChEBI17802

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17802.sdf

Formula	C₉H₁₂N₂O₆
MW	244.2
InChIKey	PTJWIQPHWPFNBW-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.95
logP	-2.7828
PSA	135.64
MR	54.3338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.45058
PM7_Total_Energy_ev	-3411.89937
PM7_Electronic_Energy_ev	-20709.10341
PM7_Dipole_Debye	6.4224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	238.29
PM7_COSMO_Volue_cubic_ang	259.87
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	2.9001136264693077
OPENEYE_Name	5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)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)[nH]c1=O
InChI	1/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/f/h10-11H
InChI_3D	1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:1,9,2,8,7,6,5,3,4,10,11,17,16,15,12,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;s8;s1s4;s3s4;d3;d4;s5s8;s6;s7;s9;s1;s5;s6;s7;s8;s9;s9;s10;s11;s15;s16;s17;/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;-2.2772,2.0548,0;.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;-1.7772,2.0567,0;-2.7772,2.0528,0;.8674,2.0126,0;2.1675,-.2506,0;-.4007,-2.8289,0;-4.5103,-.4788,0;-1.849,3.3064,0;
Duplicates	ChEBI17802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17802.sdf