CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01849 (2086)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey OIVLITBTBDPEFK-JYEHRPOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

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 -1.23

logP -0.1265

PSA 58.2

MR 33.4504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.62568

PM7_Total_Energy_ev -1536.19744

PM7_Electronic_Energy_ev -6378.58978

PM7_Dipole_Debye 4.49993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.378

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 134.67

PM7_COSMO_Volue_cubic_ang 124.78

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 10.378

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 2.5528005558750237

OPENEYE_Name hexahydropyrimidine-2,4-dione

SMILES C1(=O)CCNC(=O)N1

Canonical_SMILES O=C1CCNC(=O)N1

InChI 1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H

InChI_3D 1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

AuxInfo 1/1/N:3,4,1,2,6,5,7,8/F:m/rA:14nCCCCNNOOHHHHHH/rB:;s1;s3;s1s2;s2s4;d1;d2;s3;s3;s4;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;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB01849

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01849.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01849.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01849.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	OIVLITBTBDPEFK-JYEHRPOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
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	-1.23
logP	-0.1265
PSA	58.2
MR	33.4504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.62568
PM7_Total_Energy_ev	-1536.19744
PM7_Electronic_Energy_ev	-6378.58978
PM7_Dipole_Debye	4.49993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.378
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	134.67
PM7_COSMO_Volue_cubic_ang	124.78
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	10.378
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	2.5528005558750237
OPENEYE_Name	hexahydropyrimidine-2,4-dione
SMILES	C1(=O)CCNC(=O)N1
Canonical_SMILES	O=C1CCNC(=O)N1
InChI	1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H
InChI_3D	1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
AuxInfo	1/1/N:3,4,1,2,6,5,7,8/F:m/rA:14nCCCCNNOOHHHHHH/rB:;s1;s3;s1s2;s2s4;d1;d2;s3;s3;s4;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;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB01849
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01849.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01849.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01849.sdf