CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13786_m1 (11576)

Formula C₅H₃N₂O₄

MW 155.09

InChIKey PXQPEWDEAKTCGB-XRIGRRBONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -1.2386

PSA 103.02

MR 34.6427

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.5321

PM7_Total_Energy_ev -2211.49556

PM7_Electronic_Energy_ev -9486.00814

PM7_Dipole_Debye 6.96791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.015

PM7_LUMO_Energy_ev 2.979

PM7_COSMO_Area_square_ang 160.49

PM7_COSMO_Volue_cubic_ang 153.68

PM7_Electron_Affinity_ev -2.979

PM7_Ionization_Energy_ev 6.015

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -1.518

PM7_Electronigativity_ev 1.518

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 0.2562068045363576

OPENEYE_Name 2,4-dioxo-1~{H}-pyrimidine-6-carboxylate

SMILES c1c([nH]c(=O)[nH]c1=O)C(=O)[O-]

Canonical_SMILES O=c1[nH]c(=O)[nH]c(c1)C(=O)O

InChI 1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1/fC5H3N2O4/h6-7H/q-1

InChI_3D 1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,11,10/E:(9,10)/F:m/E:m/rA:14nCCCCCNNO-OOOHHH/rB:d1;s1;;s2;s2s4;s3s4;s5;d3;d4;d5;s1;s6;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.732,1.0001,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8704,2.5026,0;-.4327,-.2506,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB13786_m1;DB13786_m2;DB15720_m1;DB15720_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13786_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13786_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13786_m1.sdf

Formula	C₅H₃N₂O₄
MW	155.09
InChIKey	PXQPEWDEAKTCGB-XRIGRRBONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-1.2386
PSA	103.02
MR	34.6427
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.5321
PM7_Total_Energy_ev	-2211.49556
PM7_Electronic_Energy_ev	-9486.00814
PM7_Dipole_Debye	6.96791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.015
PM7_LUMO_Energy_ev	2.979
PM7_COSMO_Area_square_ang	160.49
PM7_COSMO_Volue_cubic_ang	153.68
PM7_Electron_Affinity_ev	-2.979
PM7_Ionization_Energy_ev	6.015
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-1.518
PM7_Electronigativity_ev	1.518
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	0.2562068045363576
OPENEYE_Name	2,4-dioxo-1~{H}-pyrimidine-6-carboxylate
SMILES	c1c([nH]c(=O)[nH]c1=O)C(=O)[O-]
Canonical_SMILES	O=c1[nH]c(=O)[nH]c(c1)C(=O)O
InChI	1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1/fC5H3N2O4/h6-7H/q-1
InChI_3D	1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,11,10/E:(9,10)/F:m/E:m/rA:14nCCCCCNNO-OOOHHH/rB:d1;s1;;s2;s2s4;s3s4;s5;d3;d4;d5;s1;s6;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.732,1.0001,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8704,2.5026,0;-.4327,-.2506,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB13786_m1;DB13786_m2;DB15720_m1;DB15720_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13786_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13786_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13786_m1.sdf