CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16747_p0 (5865)

Formula C₆H₁₀N₂O₃

MW 158.16

InChIKey CEVQXWMPODOBRM-HBHMGDMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.59

logP 0.2305

PSA 106.41

MR 37.8686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.07484

PM7_Total_Energy_ev -2130.54129

PM7_Electronic_Energy_ev -10650.83412

PM7_Dipole_Debye 4.55395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 183.37

PM7_COSMO_Volue_cubic_ang 191.07

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 10.071

PM7_Global_Hardness_ev 5.0355

PM7_Global_Softness_ev 0.1985900109224506

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.258875

PM7_Electrophilicity_ev 2.8097587379604807

OPENEYE_Name (2~{S})-2-amino-4-carbamoyl-pent-4-enoic acid

SMILES C=C(C(=O)N)CC(C(=O)O)N

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

InChI 1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/f/h10H,8H2

InChI_3D 1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:1,5,2,6,3,4,8,7,9,10,11/E:(10,11)/F:1,5,2,6,3,4,8,7,9,11,10/rA:21cCCCCCCNNOOOHHHHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s4;s1;s1;s5;s5;s6;s7;s7;s8;s8;s11;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;1,1.7321,0;2.5,-2.5981,0;2.5,.866,0;1.134,-3.2321,0;.2679,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.067,-1.116,0;1.933,-.616,0;2.433,-1.4821,0;.5,1.7321,0;1.25,2.1651,0;2.25,-3.0311,0;3,-2.5981,0;-.1651,-1.9821,0;

Duplicates ChEBI16747_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p0.sdf

Formula	C₆H₁₀N₂O₃
MW	158.16
InChIKey	CEVQXWMPODOBRM-HBHMGDMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.59
logP	0.2305
PSA	106.41
MR	37.8686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.07484
PM7_Total_Energy_ev	-2130.54129
PM7_Electronic_Energy_ev	-10650.83412
PM7_Dipole_Debye	4.55395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	183.37
PM7_COSMO_Volue_cubic_ang	191.07
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	10.071
PM7_Global_Hardness_ev	5.0355
PM7_Global_Softness_ev	0.1985900109224506
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.258875
PM7_Electrophilicity_ev	2.8097587379604807
OPENEYE_Name	(2~{S})-2-amino-4-carbamoyl-pent-4-enoic acid
SMILES	C=C(C(=O)N)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CC(=C)C(=O)N
InChI	1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/f/h10H,8H2
InChI_3D	1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:1,5,2,6,3,4,8,7,9,10,11/E:(10,11)/F:1,5,2,6,3,4,8,7,9,11,10/rA:21cCCCCCCNNOOOHHHHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s4;s1;s1;s5;s5;s6;s7;s7;s8;s8;s11;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;1,1.7321,0;2.5,-2.5981,0;2.5,.866,0;1.134,-3.2321,0;.2679,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.067,-1.116,0;1.933,-.616,0;2.433,-1.4821,0;.5,1.7321,0;1.25,2.1651,0;2.25,-3.0311,0;3,-2.5981,0;-.1651,-1.9821,0;
Duplicates	ChEBI16747_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p0.sdf