CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03763 (4046)

Formula C₁₀H₁₄N₂O₅

MW 242.23

InChIKey AMDJRICBYOAHBZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -1.7432

PSA 104.55

MR 58.0733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.53499

PM7_Total_Energy_ev -3266.63085

PM7_Electronic_Energy_ev -20347.26035

PM7_Dipole_Debye 5.91421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 250.37

PM7_COSMO_Volue_cubic_ang 271.95

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.7168175200527416

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

SMILES c1c(c(=O)[nH]c(=O)n1C)C2CC(C(O2)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)c1cn(C)c(=O)[nH]c1=O

InChI 1/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/f/h11H

InChI_3D 1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,7,6,8,3,4,11,12,17,16,13,14,15/F:m/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;s2s5;s5;s7;;s8;s3s4;s1s4s9;d3;d4;s6s8;s7;s10;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.6048,-1.1743,0;-.8653,-.5012,0;-2.4735,-.676,0;-2.2704,.3048,0;.8674,2.5126,0;-2.2772,2.0548,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.2716,.413,0;-4.1402,-.1426,0;-2.281,3.0547,0;-.4337,1.2538,0;-1.8972,-1.5799,0;-1.2317,-1.5072,0;-.5701,-.9047,0;-2.6752,-1.1335,0;-2.7679,.3548,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.7772,2.0567,0;-2.7772,2.0528,0;2.1675,-.2506,0;-4.5103,-.4788,0;-1.849,3.3064,0;

Duplicates DB03763

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03763.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03763.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03763.sdf

Formula	C₁₀H₁₄N₂O₅
MW	242.23
InChIKey	AMDJRICBYOAHBZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-1.7432
PSA	104.55
MR	58.0733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.53499
PM7_Total_Energy_ev	-3266.63085
PM7_Electronic_Energy_ev	-20347.26035
PM7_Dipole_Debye	5.91421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	250.37
PM7_COSMO_Volue_cubic_ang	271.95
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.7168175200527416
OPENEYE_Name	5-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C)C2CC(C(O2)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)c1cn(C)c(=O)[nH]c1=O
InChI	1/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/f/h11H
InChI_3D	1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,7,6,8,3,4,11,12,17,16,13,14,15/F:m/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;s2s5;s5;s7;;s8;s3s4;s1s4s9;d3;d4;s6s8;s7;s10;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.6048,-1.1743,0;-.8653,-.5012,0;-2.4735,-.676,0;-2.2704,.3048,0;.8674,2.5126,0;-2.2772,2.0548,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.2716,.413,0;-4.1402,-.1426,0;-2.281,3.0547,0;-.4337,1.2538,0;-1.8972,-1.5799,0;-1.2317,-1.5072,0;-.5701,-.9047,0;-2.6752,-1.1335,0;-2.7679,.3548,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.7772,2.0567,0;-2.7772,2.0528,0;2.1675,-.2506,0;-4.5103,-.4788,0;-1.849,3.3064,0;
Duplicates	DB03763
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03763.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03763.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03763.sdf