CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45366 (13514)

Formula C₁₂H₁₆N₄O₅

MW 296.28

InChIKey KBBKHMIEEMSXSM-DPZIWVPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -1.2217

PSA 144.15

MR 79.4676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.73744

PM7_Total_Energy_ev -3913.01927

PM7_Electronic_Energy_ev -27715.6241

PM7_Dipole_Debye 6.56676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 282.02

PM7_COSMO_Volue_cubic_ang 329

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.9540653093746565

OPENEYE_Name 6-[[(4~{R},5~{R})-4-(hydroxymethyl)-5-methyl-2,6-dioxo-hexahydropyrimidin-5-yl]methyl]-5-methyl-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)CC2(C(=O)NC(=O)NC2CO)C)C

Canonical_SMILES OC[C@@H]1NC(=O)NC(=O)[C@]1(C)Cc1[nH]c(=O)[nH]c(=O)c1C

InChI 1/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/f/h13-16H

InChI_3D 1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,2,7,3,4,5,6,8,13,16,14,15,21,17,18,19,20/F:m/rA:37cCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4s7;s1;s8;s2s8;s7;s2s5;s3s5;s4s6;s6s7;d3;d4;d5;d6;s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;/rC:;0,1.0051,0;.8674,-.4976,0;-1.7424,3.1456,0;1.7348,1.0051,0;-3.0756,4.2557,0;-3.3705,2.5458,0;-2.3855,2.3732,0;-.8653,-.5012,0;-2.9808,.7276,0;-.8675,1.5026,0;-5.0925,2.2338,0;.8674,1.5126,0;1.7348,0,0;-2.0843,4.0906,0;-3.7187,3.4832,0;.8674,-1.4976,0;-.7574,2.9729,0;2.6023,1.5026,0;-3.4239,5.193,0;-6.0764,2.0555,0;-3.3691,2.0458,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-3.451,.8977,0;-2.5106,.5575,0;-3.1509,.2574,0;-.6187,1.9363,0;-1.1162,1.0689,0;-5.1816,2.7258,0;-5.0033,1.7418,0;.8674,2.0126,0;2.1675,-.2506,0;-1.7643,4.4749,0;-4.2116,3.5675,0;-6.3996,2.437,0;

Duplicates ChEBI45366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45366.sdf

Formula	C₁₂H₁₆N₄O₅
MW	296.28
InChIKey	KBBKHMIEEMSXSM-DPZIWVPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-1.2217
PSA	144.15
MR	79.4676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.73744
PM7_Total_Energy_ev	-3913.01927
PM7_Electronic_Energy_ev	-27715.6241
PM7_Dipole_Debye	6.56676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	282.02
PM7_COSMO_Volue_cubic_ang	329
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.9540653093746565
OPENEYE_Name	6-[[(4~{R},5~{R})-4-(hydroxymethyl)-5-methyl-2,6-dioxo-hexahydropyrimidin-5-yl]methyl]-5-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)CC2(C(=O)NC(=O)NC2CO)C)C
Canonical_SMILES	OC[C@@H]1NC(=O)NC(=O)[C@]1(C)Cc1[nH]c(=O)[nH]c(=O)c1C
InChI	1/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/f/h13-16H
InChI_3D	1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,2,7,3,4,5,6,8,13,16,14,15,21,17,18,19,20/F:m/rA:37cCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4s7;s1;s8;s2s8;s7;s2s5;s3s5;s4s6;s6s7;d3;d4;d5;d6;s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;/rC:;0,1.0051,0;.8674,-.4976,0;-1.7424,3.1456,0;1.7348,1.0051,0;-3.0756,4.2557,0;-3.3705,2.5458,0;-2.3855,2.3732,0;-.8653,-.5012,0;-2.9808,.7276,0;-.8675,1.5026,0;-5.0925,2.2338,0;.8674,1.5126,0;1.7348,0,0;-2.0843,4.0906,0;-3.7187,3.4832,0;.8674,-1.4976,0;-.7574,2.9729,0;2.6023,1.5026,0;-3.4239,5.193,0;-6.0764,2.0555,0;-3.3691,2.0458,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-3.451,.8977,0;-2.5106,.5575,0;-3.1509,.2574,0;-.6187,1.9363,0;-1.1162,1.0689,0;-5.1816,2.7258,0;-5.0033,1.7418,0;.8674,2.0126,0;2.1675,-.2506,0;-1.7643,4.4749,0;-4.2116,3.5675,0;-6.3996,2.437,0;
Duplicates	ChEBI45366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45366.sdf