CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03554 (3837)

Formula C₄H₃IN₂O₂

MW 237.98

InChIKey KSNXJLQDQOIRIP-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.3322

PSA 65.72

MR 40.4004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.86186

PM7_Total_Energy_ev -1718.45103

PM7_Electronic_Energy_ev -6974.7372

PM7_Dipole_Debye 4.24657

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 160.77

PM7_COSMO_Volue_cubic_ang 157.82

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.1248453403207477

OPENEYE_Name 5-iodo-1~{H}-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)[nH]1)I

Canonical_SMILES Ic1c[nH]c(=O)[nH]c1=O

InChI 1/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNOOIHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;s5;s6;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB03554

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03554.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03554.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03554.sdf

Formula	C₄H₃IN₂O₂
MW	237.98
InChIKey	KSNXJLQDQOIRIP-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.3322
PSA	65.72
MR	40.4004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.86186
PM7_Total_Energy_ev	-1718.45103
PM7_Electronic_Energy_ev	-6974.7372
PM7_Dipole_Debye	4.24657
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	160.77
PM7_COSMO_Volue_cubic_ang	157.82
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.1248453403207477
OPENEYE_Name	5-iodo-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)I
Canonical_SMILES	Ic1c[nH]c(=O)[nH]c1=O
InChI	1/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNOOIHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;s5;s6;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB03554
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03554.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03554.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03554.sdf