CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1543_s0 (358)

Formula C₁₂H₁₆N₂O₄

MW 252.27

InChIKey CQIGOIONTHSZEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.1787

PSA 77.92

MR 70.1765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.97506

PM7_Total_Energy_ev -3242.80734

PM7_Electronic_Energy_ev -22215.34245

PM7_Dipole_Debye 2.60074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 254.37

PM7_COSMO_Volue_cubic_ang 291.44

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 2.953630251190992

OPENEYE_Name (5~{R})-5-(cyclohexen-1-yl)-1-hydroxy-3,5-dimethyl-hexahydropyrimidine-2,4,6-trione

SMILES C1=C(CCCC1)C2(C(=O)N(C(=O)N(C2=O)O)C)C

Canonical_SMILES O=C1N(C)C(=O)[C@@](C(=O)N1O)(C)C1=CCCCC1

InChI 1/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3

InChI_3D 1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:11,12,8,6,9,1,7,2,3,4,5,10,13,14,15,16,17,18/rA:34cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7s8;s2s3s4;s10;;s3s5s12;s4s5;d3;d4;d5;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s18;/rC:.0476,-2.4114,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2886,-3.3532,0;-1.5849,-1.8234,0;-1.2779,-3.531,0;-1.9311,-2.767,0;;-1.7237,.3023,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6001,-.5012,0;.5397,-2.3229,0;-.2865,-3.8532,0;.2043,-3.4374,0;-1.5855,-1.3234,0;-2.0772,-1.7362,0;-1.7091,-3.7841,0;-1.1045,-4,0;-2.3644,-2.5176,0;-2.2505,-3.1517,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.0335,-.2518,0;

Duplicates ChEBI1543_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1543_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1543_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1543_s0.sdf

Formula	C₁₂H₁₆N₂O₄
MW	252.27
InChIKey	CQIGOIONTHSZEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.1787
PSA	77.92
MR	70.1765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.97506
PM7_Total_Energy_ev	-3242.80734
PM7_Electronic_Energy_ev	-22215.34245
PM7_Dipole_Debye	2.60074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	254.37
PM7_COSMO_Volue_cubic_ang	291.44
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	2.953630251190992
OPENEYE_Name	(5~{R})-5-(cyclohexen-1-yl)-1-hydroxy-3,5-dimethyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1=C(CCCC1)C2(C(=O)N(C(=O)N(C2=O)O)C)C
Canonical_SMILES	O=C1N(C)C(=O)[C@@](C(=O)N1O)(C)C1=CCCCC1
InChI	1/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3
InChI_3D	1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:11,12,8,6,9,1,7,2,3,4,5,10,13,14,15,16,17,18/rA:34cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7s8;s2s3s4;s10;;s3s5s12;s4s5;d3;d4;d5;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s18;/rC:.0476,-2.4114,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2886,-3.3532,0;-1.5849,-1.8234,0;-1.2779,-3.531,0;-1.9311,-2.767,0;;-1.7237,.3023,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6001,-.5012,0;.5397,-2.3229,0;-.2865,-3.8532,0;.2043,-3.4374,0;-1.5855,-1.3234,0;-2.0772,-1.7362,0;-1.7091,-3.7841,0;-1.1045,-4,0;-2.3644,-2.5176,0;-2.2505,-3.1517,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.0335,-.2518,0;
Duplicates	ChEBI1543_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1543_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1543_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1543_s0.sdf