CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180569 (96381)

Formula C₁₂H₁₂N₂O₄

MW 248.24

InChIKey IEPXMKJNWPXDBP-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.0636

PSA 95.5

MR 69.6574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.77223

PM7_Total_Energy_ev -3190.44099

PM7_Electronic_Energy_ev -20470.73291

PM7_Dipole_Debye 2.63894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 247.82

PM7_COSMO_Volue_cubic_ang 280.07

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.9693124509913744

OPENEYE_Name 5-ethyl-5-(4-hydroxyphenyl)hexahydropyrimidine-2,4,6-trione

SMILES c1cc(ccc1C2(C(=O)NC(=O)NC2=O)CC)O

Canonical_SMILES CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)O

InChI 1/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)/f/h13-14H

InChI_3D 1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,18,15,16,17/E:(3,4)(5,6)(9,10)(13,14)(16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;;s10s11;s7s9;s8s9;d7;d8;d9;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s14;s18;/rC:-2.3636,-.4662,0;-2.0639,1.2427,0;-3.3537,-.2926,0;-3.054,1.4163,0;-1.7237,.3023,0;-3.7039,.6496,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6888,.8223,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6736,-.6769,0;-3.224,1.8865,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;-5.0099,.439,0;

Duplicates ChEBI180569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180569.sdf

Formula	C₁₂H₁₂N₂O₄
MW	248.24
InChIKey	IEPXMKJNWPXDBP-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.0636
PSA	95.5
MR	69.6574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.77223
PM7_Total_Energy_ev	-3190.44099
PM7_Electronic_Energy_ev	-20470.73291
PM7_Dipole_Debye	2.63894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	247.82
PM7_COSMO_Volue_cubic_ang	280.07
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.9693124509913744
OPENEYE_Name	5-ethyl-5-(4-hydroxyphenyl)hexahydropyrimidine-2,4,6-trione
SMILES	c1cc(ccc1C2(C(=O)NC(=O)NC2=O)CC)O
Canonical_SMILES	CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)O
InChI	1/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)/f/h13-14H
InChI_3D	1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,18,15,16,17/E:(3,4)(5,6)(9,10)(13,14)(16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;;s10s11;s7s9;s8s9;d7;d8;d9;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s14;s18;/rC:-2.3636,-.4662,0;-2.0639,1.2427,0;-3.3537,-.2926,0;-3.054,1.4163,0;-1.7237,.3023,0;-3.7039,.6496,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6888,.8223,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6736,-.6769,0;-3.224,1.8865,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;-5.0099,.439,0;
Duplicates	ChEBI180569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180569.sdf