CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03562_s0 (3842)

Formula C₉H₁₄N₂O₅

MW 230.22

InChIKey XMJRLEURHMTTRX-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

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 -1.84

logP -1.3368

PSA 99.1

MR 58.8743

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.63726

PM7_Total_Energy_ev -3144.11774

PM7_Electronic_Energy_ev -19199.14573

PM7_Dipole_Debye 6.31776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 235.48

PM7_COSMO_Volue_cubic_ang 256.76

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 9.96

PM7_Global_Hardness_ev 4.98

PM7_Global_Softness_ev 0.20080321285140562

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.245

PM7_Electrophilicity_ev 2.3870859437751

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

SMILES C1(=O)CCN(C(=O)N1)C2CC(C(O2)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1CCC(=O)NC1=O

InChI 1/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/f/h10H

InChI_3D 1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:3,5,4,9,6,7,1,8,2,10,11,16,15,12,13,14/F:m/rA:30cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s6;s4;s7;s1s2;s2s5s8;d1;d2;s7s8;s6;s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s15;s16;/rC:0,1.0051,0;1.7348,1.0051,0;;4.2009,-1.1836,0;.8674,-.4976,0;4.201,-2.1851,0;3.2492,-2.4969,0;3.2491,-.8771,0;1.7346,-3.3736,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;2.6584,-1.6844,0;4.5677,-3.8962,0;.8691,-3.8745,0;-.1701,-.4702,0;-.4925,.0864,0;4.6983,-1.2354,0;4.304,-.6943,0;1.1884,-.8809,0;.5464,-.8809,0;4.6982,-2.1324,0;3.4534,-2.9533,0;3.4522,-.4202,0;1.4841,-2.9408,0;1.9851,-3.8063,0;.8674,2.0126,0;5.0434,-4.0499,0;.4359,-3.625,0;

Duplicates DB03562_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03562_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03562_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03562_s0.sdf

Formula	C₉H₁₄N₂O₅
MW	230.22
InChIKey	XMJRLEURHMTTRX-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
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	-1.84
logP	-1.3368
PSA	99.1
MR	58.8743
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.63726
PM7_Total_Energy_ev	-3144.11774
PM7_Electronic_Energy_ev	-19199.14573
PM7_Dipole_Debye	6.31776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	235.48
PM7_COSMO_Volue_cubic_ang	256.76
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	9.96
PM7_Global_Hardness_ev	4.98
PM7_Global_Softness_ev	0.20080321285140562
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.245
PM7_Electrophilicity_ev	2.3870859437751
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]hexahydropyrimidine-2,4-dione
SMILES	C1(=O)CCN(C(=O)N1)C2CC(C(O2)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)N1CCC(=O)NC1=O
InChI	1/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/f/h10H
InChI_3D	1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:3,5,4,9,6,7,1,8,2,10,11,16,15,12,13,14/F:m/rA:30cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s6;s4;s7;s1s2;s2s5s8;d1;d2;s7s8;s6;s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s15;s16;/rC:0,1.0051,0;1.7348,1.0051,0;;4.2009,-1.1836,0;.8674,-.4976,0;4.201,-2.1851,0;3.2492,-2.4969,0;3.2491,-.8771,0;1.7346,-3.3736,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;2.6584,-1.6844,0;4.5677,-3.8962,0;.8691,-3.8745,0;-.1701,-.4702,0;-.4925,.0864,0;4.6983,-1.2354,0;4.304,-.6943,0;1.1884,-.8809,0;.5464,-.8809,0;4.6982,-2.1324,0;3.4534,-2.9533,0;3.4522,-.4202,0;1.4841,-2.9408,0;1.9851,-3.8063,0;.8674,2.0126,0;5.0434,-4.0499,0;.4359,-3.625,0;
Duplicates	DB03562_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03562_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03562_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03562_s0.sdf