CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06775 (6101)

Formula C₆H₁₀N₂O₅

MW 190.16

InChIKey LCQLHJZYVOQKHU-ZLJKTXQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP 0.0639

PSA 129.72

MR 40.5977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.62129

PM7_Total_Energy_ev -2722.25431

PM7_Electronic_Energy_ev -13880.28358

PM7_Dipole_Debye 5.85448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 207.71

PM7_COSMO_Volue_cubic_ang 210.87

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 10.327

PM7_Global_Hardness_ev 5.1635

PM7_Global_Softness_ev 0.19366708627868695

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.290875

PM7_Electrophilicity_ev 2.5220986007553017

OPENEYE_Name (2~{S})-2-ureidopentanedioic acid

SMILES C(=O)(CCC(C(=O)O)NC(=O)N)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)N

InChI 1/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/f/h8-9,11H,7H2

InChI_3D 1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1

AuxInfo 1/1/N:5,4,6,1,2,3,7,8,9,12,10,13,11/E:(9,10)(11,12)/F:5,4,6,1,2,3,7,8,12,9,13,10,11/rA:23cCCCCCCNNOOOOOHHHHHHHHHH/rB:;;s1;s4;s2s5;s3;s3s6;d1;d2;d3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s12;s13;/rC:;-2.366,-2.0981,0;-.634,-4.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;.232,-4.5981,0;-.634,-3.0981,0;1,0,0;-2.366,-1.0981,0;-1.5,-4.5981,0;-.5,.866,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.75,-3.0311,0;.232,-5.0981,0;.6651,-4.3481,0;-.201,-2.8481,0;-.25,1.299,0;-3.6651,-2.3481,0;

Duplicates DB06775

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06775.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06775.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06775.sdf

Formula	C₆H₁₀N₂O₅
MW	190.16
InChIKey	LCQLHJZYVOQKHU-ZLJKTXQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	0.0639
PSA	129.72
MR	40.5977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.62129
PM7_Total_Energy_ev	-2722.25431
PM7_Electronic_Energy_ev	-13880.28358
PM7_Dipole_Debye	5.85448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	207.71
PM7_COSMO_Volue_cubic_ang	210.87
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	10.327
PM7_Global_Hardness_ev	5.1635
PM7_Global_Softness_ev	0.19366708627868695
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.290875
PM7_Electrophilicity_ev	2.5220986007553017
OPENEYE_Name	(2~{S})-2-ureidopentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)N)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)N
InChI	1/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/f/h8-9,11H,7H2
InChI_3D	1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1
AuxInfo	1/1/N:5,4,6,1,2,3,7,8,9,12,10,13,11/E:(9,10)(11,12)/F:5,4,6,1,2,3,7,8,12,9,13,10,11/rA:23cCCCCCCNNOOOOOHHHHHHHHHH/rB:;;s1;s4;s2s5;s3;s3s6;d1;d2;d3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s12;s13;/rC:;-2.366,-2.0981,0;-.634,-4.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;.232,-4.5981,0;-.634,-3.0981,0;1,0,0;-2.366,-1.0981,0;-1.5,-4.5981,0;-.5,.866,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.75,-3.0311,0;.232,-5.0981,0;.6651,-4.3481,0;-.201,-2.8481,0;-.25,1.299,0;-3.6651,-2.3481,0;
Duplicates	DB06775
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06775.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06775.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06775.sdf