CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46026 (13595)

Formula C₁₂H₁₆N₂O₄

MW 252.27

InChIKey NOWRLNPOENZFHP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

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 -1.3

logP -0.8507

PSA 95.32

MR 64.2283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.99991

PM7_Total_Energy_ev -3243.35484

PM7_Electronic_Energy_ev -21443.73377

PM7_Dipole_Debye 5.65472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 264.65

PM7_COSMO_Volue_cubic_ang 293.83

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.6970873421197146

OPENEYE_Name 1-[(1~{S},2~{S},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C3(C2C3)CO)O)C

Canonical_SMILES Cc1cn([C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O)c(=O)[nH]c1=O

InChI 1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/f/h13H

InChI_3D 1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1

AuxInfo 1/1/N:11,6,5,1,12,2,7,8,9,3,4,10,13,14,18,17,15,16/F:m/rA:34cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6s7;s6;s5s7s9;s2;s10;s3s4;s1s4s8;d3;d4;s9;s12;s1;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0754,5.2408,0;-.1272,3.158,0;1.0754,4.2407,0;.8674,3.2626,0;-.5338,4.0717,0;.2094,4.7407,0;-.8653,-.5012,0;-.8192,6.1565,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.0494,3.1969,0;-1.407,6.9655,0;-.4337,1.2538,0;1.5678,5.3276,0;.9044,5.7106,0;-.6027,3.0036,0;-.0232,2.669,0;1.5726,4.1884,0;1.3647,3.2103,0;-.8276,4.4762,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.4147,6.4504,0;-1.2237,5.8626,0;2.1675,-.2506,0;-2.4824,3.447,0;-1.2036,7.4223,0;

Duplicates ChEBI46026

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46026.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46026.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46026.sdf

Formula	C₁₂H₁₆N₂O₄
MW	252.27
InChIKey	NOWRLNPOENZFHP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
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	-1.3
logP	-0.8507
PSA	95.32
MR	64.2283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.99991
PM7_Total_Energy_ev	-3243.35484
PM7_Electronic_Energy_ev	-21443.73377
PM7_Dipole_Debye	5.65472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	264.65
PM7_COSMO_Volue_cubic_ang	293.83
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.6970873421197146
OPENEYE_Name	1-[(1~{S},2~{S},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C3(C2C3)CO)O)C
Canonical_SMILES	Cc1cn([C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O)c(=O)[nH]c1=O
InChI	1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/f/h13H
InChI_3D	1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1
AuxInfo	1/1/N:11,6,5,1,12,2,7,8,9,3,4,10,13,14,18,17,15,16/F:m/rA:34cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6s7;s6;s5s7s9;s2;s10;s3s4;s1s4s8;d3;d4;s9;s12;s1;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0754,5.2408,0;-.1272,3.158,0;1.0754,4.2407,0;.8674,3.2626,0;-.5338,4.0717,0;.2094,4.7407,0;-.8653,-.5012,0;-.8192,6.1565,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.0494,3.1969,0;-1.407,6.9655,0;-.4337,1.2538,0;1.5678,5.3276,0;.9044,5.7106,0;-.6027,3.0036,0;-.0232,2.669,0;1.5726,4.1884,0;1.3647,3.2103,0;-.8276,4.4762,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.4147,6.4504,0;-1.2237,5.8626,0;2.1675,-.2506,0;-2.4824,3.447,0;-1.2036,7.4223,0;
Duplicates	ChEBI46026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46026.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46026.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46026.sdf