CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1670_s0 (377)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey PHENTZNALBMCQD-XYLBUJMFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 0.4666

PSA 92.42

MR 34.0189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.18663

PM7_Total_Energy_ev -2008.73655

PM7_Electronic_Energy_ev -9477.51213

PM7_Dipole_Debye 2.38374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev 0.641

PM7_COSMO_Area_square_ang 175.28

PM7_COSMO_Volue_cubic_ang 173.78

PM7_Electron_Affinity_ev -0.641

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 10.511

PM7_Global_Hardness_ev 5.2555

PM7_Global_Softness_ev 0.19027685282085435

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.313875

PM7_Electrophilicity_ev 2.0258405717819428

OPENEYE_Name (2~{R})-2-methyl-3-ureido-propanoic acid

SMILES C(=O)(C(C)CNC(=O)N)O

Canonical_SMILES NC(=O)NC[C@H](C(=O)O)C

InChI 1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2

InChI_3D 1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,10,9/E:(8,9)/F:3,4,5,1,2,6,7,10,8,9/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;;;s1s3s4;s2;s2s4;d1;d2;s1;s3;s3;s3;s4;s4;s5;s6;s6;s7;s10;/rC:;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-3.9641,.134,0;-2.2321,.134,0;1,0,0;-3.0981,-1.366,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-4.3971,-.116,0;-3.9641,.634,0;-2.2321,.634,0;-.25,1.299,0;

Duplicates ChEBI1670_s0;ChEBI182625

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1670_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1670_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1670_s0.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	PHENTZNALBMCQD-XYLBUJMFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	0.4666
PSA	92.42
MR	34.0189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.18663
PM7_Total_Energy_ev	-2008.73655
PM7_Electronic_Energy_ev	-9477.51213
PM7_Dipole_Debye	2.38374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	0.641
PM7_COSMO_Area_square_ang	175.28
PM7_COSMO_Volue_cubic_ang	173.78
PM7_Electron_Affinity_ev	-0.641
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	10.511
PM7_Global_Hardness_ev	5.2555
PM7_Global_Softness_ev	0.19027685282085435
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.313875
PM7_Electrophilicity_ev	2.0258405717819428
OPENEYE_Name	(2~{R})-2-methyl-3-ureido-propanoic acid
SMILES	C(=O)(C(C)CNC(=O)N)O
Canonical_SMILES	NC(=O)NC[C@H](C(=O)O)C
InChI	1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2
InChI_3D	1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,10,9/E:(8,9)/F:3,4,5,1,2,6,7,10,8,9/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;;;s1s3s4;s2;s2s4;d1;d2;s1;s3;s3;s3;s4;s4;s5;s6;s6;s7;s10;/rC:;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-3.9641,.134,0;-2.2321,.134,0;1,0,0;-3.0981,-1.366,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-4.3971,-.116,0;-3.9641,.634,0;-2.2321,.634,0;-.25,1.299,0;
Duplicates	ChEBI1670_s0;ChEBI182625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1670_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1670_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1670_s0.sdf