CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100259 (282)

Formula C₉H₁₂N₂O₆

MW 244.2

InChIKey DRTQHJPVMGBUCF-KZFATGLANA-N

Entry_Date 2023-09-01

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 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 -2.65

logP -2.8519

PSA 124.78

MR 54.2691

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.15535

PM7_Total_Energy_ev -3411.55757

PM7_Electronic_Energy_ev -20950.72583

PM7_Dipole_Debye 5.96271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 236.1

PM7_COSMO_Volue_cubic_ang 258.29

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 2.989589367236437

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

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O

InChI 1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/f/h10H

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

AuxInfo 1/1/N:1,2,9,7,3,5,6,8,4,10,11,17,12,15,16,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s6;s9;s1;s2;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;/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;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.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;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates CHEMBL100259;CHEMBL609651;CHEMBL1092065;CHEMBL1744466_m1;CHEMBL2093066

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.sdf

Formula	C₉H₁₂N₂O₆
MW	244.2
InChIKey	DRTQHJPVMGBUCF-KZFATGLANA-N
Entry_Date	2023-09-01
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	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	-2.65
logP	-2.8519
PSA	124.78
MR	54.2691
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.15535
PM7_Total_Energy_ev	-3411.55757
PM7_Electronic_Energy_ev	-20950.72583
PM7_Dipole_Debye	5.96271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	236.1
PM7_COSMO_Volue_cubic_ang	258.29
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	2.989589367236437
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/f/h10H
InChI_3D	1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,5,6,8,4,10,11,17,12,15,16,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s6;s9;s1;s2;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;/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;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.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;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	CHEMBL100259;CHEMBL609651;CHEMBL1092065;CHEMBL1744466_m1;CHEMBL2093066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.sdf