CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02303 (2572)

Formula C₄H₅IN₂O₂

MW 240

InChIKey YGKCTZPSAOUUMT-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 -0.19

logP 0.287

PSA 58.2

MR 46.4134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.95977

PM7_Total_Energy_ev -1745.85398

PM7_Electronic_Energy_ev -7511.05829

PM7_Dipole_Debye 4.46761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 163.57

PM7_COSMO_Volue_cubic_ang 165.29

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 2.8812259959141984

OPENEYE_Name (5~{S})-5-iodohexahydropyrimidine-2,4-dione

SMILES C1(=O)C(CNC(=O)N1)I

Canonical_SMILES I[C@H]1CNC(=O)NC1=O

InChI 1/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,9,6,5,7,8/F:m/rA:14cCCCCNNOOIHHHHH/rB:;;s1s3;s1s2;s2s3;d1;d2;s4;s3;s3;s4;s5;s6;/rC:0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.3403,-.9403,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB02303

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02303.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02303.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02303.sdf

Formula	C₄H₅IN₂O₂
MW	240
InChIKey	YGKCTZPSAOUUMT-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	-0.19
logP	0.287
PSA	58.2
MR	46.4134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.95977
PM7_Total_Energy_ev	-1745.85398
PM7_Electronic_Energy_ev	-7511.05829
PM7_Dipole_Debye	4.46761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	163.57
PM7_COSMO_Volue_cubic_ang	165.29
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	2.8812259959141984
OPENEYE_Name	(5~{S})-5-iodohexahydropyrimidine-2,4-dione
SMILES	C1(=O)C(CNC(=O)N1)I
Canonical_SMILES	I[C@H]1CNC(=O)NC1=O
InChI	1/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,9,6,5,7,8/F:m/rA:14cCCCCNNOOIHHHHH/rB:;;s1s3;s1s2;s2s3;d1;d2;s4;s3;s3;s4;s5;s6;/rC:0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.3403,-.9403,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB02303
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02303.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02303.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02303.sdf