CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02500 (2775)

Formula C₉H₁₄N₂O₄

MW 214.22

InChIKey CLCPDSJUXHDRGX-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -1.4851

PSA 106.18

MR 54.36

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.27115

PM7_Total_Energy_ev -2849.06334

PM7_Electronic_Energy_ev -16838.66818

PM7_Dipole_Debye 5.23545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 231.15

PM7_COSMO_Volue_cubic_ang 251.69

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.6750808344198176

OPENEYE_Name 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)CC(CO)CO)C

Canonical_SMILES OCC(Cc1[nH]c(=O)[nH]c(=O)c1C)CO

InChI 1/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)/f/h10-11H

InChI_3D 1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,10,11,14,15,12,13/E:(3,4)(12,13)/F:m/E:m/rA:29nCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;;s6s7s8;s2s4;s3s4;d3;d4;s7;s8;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;-2.2324,1.1326,0;-1.2374,2.8676,0;-1.7349,2.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.7299,.2652,0;-.7399,3.735,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.7987,.8839,0;-2.6662,1.3814,0;-1.6712,3.1163,0;-.8037,2.6188,0;-2.1687,2.2488,0;.8674,2.0126,0;2.1675,-.2506,0;-2.4787,-.1671,0;-.9912,4.1673,0;

Duplicates DB02500

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02500.sdf

Formula	C₉H₁₄N₂O₄
MW	214.22
InChIKey	CLCPDSJUXHDRGX-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-1.4851
PSA	106.18
MR	54.36
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.27115
PM7_Total_Energy_ev	-2849.06334
PM7_Electronic_Energy_ev	-16838.66818
PM7_Dipole_Debye	5.23545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	231.15
PM7_COSMO_Volue_cubic_ang	251.69
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.6750808344198176
OPENEYE_Name	6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)CC(CO)CO)C
Canonical_SMILES	OCC(Cc1[nH]c(=O)[nH]c(=O)c1C)CO
InChI	1/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)/f/h10-11H
InChI_3D	1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,10,11,14,15,12,13/E:(3,4)(12,13)/F:m/E:m/rA:29nCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;;s6s7s8;s2s4;s3s4;d3;d4;s7;s8;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;-2.2324,1.1326,0;-1.2374,2.8676,0;-1.7349,2.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.7299,.2652,0;-.7399,3.735,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.7987,.8839,0;-2.6662,1.3814,0;-1.6712,3.1163,0;-.8037,2.6188,0;-2.1687,2.2488,0;.8674,2.0126,0;2.1675,-.2506,0;-2.4787,-.1671,0;-.9912,4.1673,0;
Duplicates	DB02500
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02500.sdf