CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2791 (832)

Formula C₁₀H₁₄N₂O₃

MW 210.23

InChIKey UORJNBVJVRLXMQ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.2285

PSA 75.27

MR 61.7584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.60398

PM7_Total_Energy_ev -2676.39108

PM7_Electronic_Energy_ev -16818.92576

PM7_Dipole_Debye 2.15206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.445

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 224.93

PM7_COSMO_Volue_cubic_ang 254.16

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 10.445

PM7_Energy_Gap_ev 9.781

PM7_Global_Hardness_ev 4.8905

PM7_Global_Softness_ev 0.2044780697270218

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -1.222625

PM7_Electrophilicity_ev 3.1543267815151825

OPENEYE_Name 5-allyl-5-isopropyl-hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)NC(=O)N1)(CC=C)C(C)C

Canonical_SMILES C=CCC1(C(C)C)C(=O)NC(=O)NC1=O

InChI 1/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:4,7,8,5,9,10,1,2,3,6,11,12,13,14,15/E:(2,3)(7,8)(11,12)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s6s7s8;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-1.8964,-.6827,0;-2.7087,.475,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI2791

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2791.sdf

Formula	C₁₀H₁₄N₂O₃
MW	210.23
InChIKey	UORJNBVJVRLXMQ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.2285
PSA	75.27
MR	61.7584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.60398
PM7_Total_Energy_ev	-2676.39108
PM7_Electronic_Energy_ev	-16818.92576
PM7_Dipole_Debye	2.15206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.445
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	224.93
PM7_COSMO_Volue_cubic_ang	254.16
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	10.445
PM7_Energy_Gap_ev	9.781
PM7_Global_Hardness_ev	4.8905
PM7_Global_Softness_ev	0.2044780697270218
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-1.222625
PM7_Electrophilicity_ev	3.1543267815151825
OPENEYE_Name	5-allyl-5-isopropyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC=C)C(C)C
Canonical_SMILES	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
InChI	1/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:4,7,8,5,9,10,1,2,3,6,11,12,13,14,15/E:(2,3)(7,8)(11,12)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s6s7s8;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-1.8964,-.6827,0;-2.7087,.475,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI2791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2791.sdf