CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03939 (4235)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey DEAAWXYGBWCVJW-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 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.37

logP -0.2111

PSA 61.36

MR 33.9382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.54974

PM7_Total_Energy_ev -1535.53503

PM7_Electronic_Energy_ev -6411.27508

PM7_Dipole_Debye 3.1078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 134.19

PM7_COSMO_Volue_cubic_ang 124.28

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.4299009355074737

OPENEYE_Name (4~{S})-4-hydroxy-3,4-dihydro-1~{H}-pyrimidin-2-one

SMILES C1=CNC(=O)NC1O

Canonical_SMILES O[C@@H]1NC(=O)NC=C1

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

InChI_3D 1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,8,7/F:m/rA:14cCCCCNNOOHHHHHH/rB:d1;;s1;s2s3;s3s4;d3;s4;s1;s2;s4;s5;s6;s8;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.5095,-1.2642,0;-.4327,-.2506,0;-.4337,1.2538,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;1.338,-1.7339,0;

Duplicates DB03939

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03939.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03939.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03939.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	DEAAWXYGBWCVJW-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	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.37
logP	-0.2111
PSA	61.36
MR	33.9382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.54974
PM7_Total_Energy_ev	-1535.53503
PM7_Electronic_Energy_ev	-6411.27508
PM7_Dipole_Debye	3.1078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	134.19
PM7_COSMO_Volue_cubic_ang	124.28
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.4299009355074737
OPENEYE_Name	(4~{S})-4-hydroxy-3,4-dihydro-1~{H}-pyrimidin-2-one
SMILES	C1=CNC(=O)NC1O
Canonical_SMILES	O[C@@H]1NC(=O)NC=C1
InChI	1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/f/h5-6H
InChI_3D	1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,8,7/F:m/rA:14cCCCCNNOOHHHHHH/rB:d1;;s1;s2s3;s3s4;d3;s4;s1;s2;s4;s5;s6;s8;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.5095,-1.2642,0;-.4327,-.2506,0;-.4337,1.2538,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;1.338,-1.7339,0;
Duplicates	DB03939
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03939.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03939.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03939.sdf