CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29128_s0 (8596)

Formula C₅H₈N₂O₄

MW 160.13

InChIKey GUKSGXOLJNWRLZ-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -1.4472

PSA 98.66

MR 40.619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.58353

PM7_Total_Energy_ev -2276.64593

PM7_Electronic_Energy_ev -11257.83477

PM7_Dipole_Debye 3.35831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 167.04

PM7_COSMO_Volue_cubic_ang 170.67

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 10.555

PM7_Global_Hardness_ev 5.2775

PM7_Global_Softness_ev 0.18948365703458075

PM7_Chemical_Potential_ev -5.6285

PM7_Electronigativity_ev 5.6285

PM7_Back_Donation_Energy_ev -1.319375

PM7_Electrophilicity_ev 3.0014222880151586

OPENEYE_Name (5~{S},6~{S})-5,6-dihydroxy-5-methyl-hexahydropyrimidine-2,4-dione

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

Canonical_SMILES O=C1N[C@@H](O)[C@](C(=O)N1)(C)O

InChI 1/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/f/h6-7H

InChI_3D 1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/t2-,5-/m0/s1

AuxInfo 1/1/N:5,3,1,2,4,7,6,10,8,9,11/F:m/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;;s1s3;s4;s1s2;s2s3;d1;d2;s3;s4;s3;s5;s5;s5;s6;s7;s10;s11;/rC:0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;1.5095,-1.2642,0;-1.7237,.3023,0;.5464,-.8809,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;.8674,2.0126,0;2.1675,-.2506,0;1.338,-1.7339,0;-1.8951,.772,0;

Duplicates ChEBI29128_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29128_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29128_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29128_s0.sdf

Formula	C₅H₈N₂O₄
MW	160.13
InChIKey	GUKSGXOLJNWRLZ-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-1.4472
PSA	98.66
MR	40.619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.58353
PM7_Total_Energy_ev	-2276.64593
PM7_Electronic_Energy_ev	-11257.83477
PM7_Dipole_Debye	3.35831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	167.04
PM7_COSMO_Volue_cubic_ang	170.67
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	10.555
PM7_Global_Hardness_ev	5.2775
PM7_Global_Softness_ev	0.18948365703458075
PM7_Chemical_Potential_ev	-5.6285
PM7_Electronigativity_ev	5.6285
PM7_Back_Donation_Energy_ev	-1.319375
PM7_Electrophilicity_ev	3.0014222880151586
OPENEYE_Name	(5~{S},6~{S})-5,6-dihydroxy-5-methyl-hexahydropyrimidine-2,4-dione
SMILES	C1(=O)C(C(NC(=O)N1)O)(C)O
Canonical_SMILES	O=C1N[C@@H](O)[C@](C(=O)N1)(C)O
InChI	1/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/f/h6-7H
InChI_3D	1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/t2-,5-/m0/s1
AuxInfo	1/1/N:5,3,1,2,4,7,6,10,8,9,11/F:m/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;;s1s3;s4;s1s2;s2s3;d1;d2;s3;s4;s3;s5;s5;s5;s6;s7;s10;s11;/rC:0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;1.5095,-1.2642,0;-1.7237,.3023,0;.5464,-.8809,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;.8674,2.0126,0;2.1675,-.2506,0;1.338,-1.7339,0;-1.8951,.772,0;
Duplicates	ChEBI29128_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29128_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29128_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29128_s0.sdf