CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190046_s0 (104143)

Formula C₁₁H₁₈N₂O₄

MW 242.27

InChIKey XYOPMDJVSWQZTM-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.8134

PSA 95.5

MR 68.2012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.3792

PM7_Total_Energy_ev -3149.48081

PM7_Electronic_Energy_ev -21299.96983

PM7_Dipole_Debye 3.89578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.787

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 255.13

PM7_COSMO_Volue_cubic_ang 292.13

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 10.787

PM7_Energy_Gap_ev 10.196

PM7_Global_Hardness_ev 5.098

PM7_Global_Softness_ev 0.19615535504119264

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -1.2745

PM7_Electrophilicity_ev 3.1742566692820713

OPENEYE_Name 5-ethyl-5-[(1~{S},3~{R})-3-hydroxy-1-methyl-butyl]hexahydropyrimidine-2,4,6-trione

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

Canonical_SMILES CCC1([C@H](C[C@H](O)C)C)C(=O)NC(=O)NC1=O

InChI 1/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)/f/h12-13H

InChI_3D 1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)/t6-,7+/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,1,2,3,4,12,13,17,14,15,16/E:(8,9)(12,13)(15,16)/F:m/E:m/rA:35cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;;s4s6s9;s7s9;s1s3;s2s3;d1;d2;d3;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-1.8964,-.6827,0;-3.8664,-.3372,0;-.5955,-1.6456,0;-2.7087,.475,0;-1.7237,.3023,0;-3.6936,.6478,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6786,.8205,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-4.3589,-.2508,0;-3.3739,-.4236,0;-3.9527,-.8297,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;-3.6073,1.1403,0;.8674,2.0126,0;2.1675,-.2506,0;-4.85,1.2902,0;

Duplicates ChEBI190046_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190046_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190046_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190046_s0.sdf

Formula	C₁₁H₁₈N₂O₄
MW	242.27
InChIKey	XYOPMDJVSWQZTM-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.8134
PSA	95.5
MR	68.2012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.3792
PM7_Total_Energy_ev	-3149.48081
PM7_Electronic_Energy_ev	-21299.96983
PM7_Dipole_Debye	3.89578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.787
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	255.13
PM7_COSMO_Volue_cubic_ang	292.13
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	10.787
PM7_Energy_Gap_ev	10.196
PM7_Global_Hardness_ev	5.098
PM7_Global_Softness_ev	0.19615535504119264
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-1.2745
PM7_Electrophilicity_ev	3.1742566692820713
OPENEYE_Name	5-ethyl-5-[(1~{S},3~{R})-3-hydroxy-1-methyl-butyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)C(C)CC(C)O
Canonical_SMILES	CCC1([C@H](C[C@H](O)C)C)C(=O)NC(=O)NC1=O
InChI	1/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)/f/h12-13H
InChI_3D	1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)/t6-,7+/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,1,2,3,4,12,13,17,14,15,16/E:(8,9)(12,13)(15,16)/F:m/E:m/rA:35cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;;s4s6s9;s7s9;s1s3;s2s3;d1;d2;d3;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-1.8964,-.6827,0;-3.8664,-.3372,0;-.5955,-1.6456,0;-2.7087,.475,0;-1.7237,.3023,0;-3.6936,.6478,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6786,.8205,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-4.3589,-.2508,0;-3.3739,-.4236,0;-3.9527,-.8297,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;-3.6073,1.1403,0;.8674,2.0126,0;2.1675,-.2506,0;-4.85,1.2902,0;
Duplicates	ChEBI190046_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190046_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190046_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190046_s0.sdf