CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193747_s0_p0 (107056)

Formula C₇H₁₂N₂O₅

MW 204.18

InChIKey ARSVRKCVNFIICJ-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.99

logP -0.5311

PSA 129.72

MR 45.0157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.62763

PM7_Total_Energy_ev -2871.98373

PM7_Electronic_Energy_ev -15778.07566

PM7_Dipole_Debye 2.88383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.3

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 239.45

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 10.3

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 2.3246877875856886

OPENEYE_Name (2~{R})-2-amino-4-[[(1~{S})-1-carboxyethyl]amino]-4-oxo-butanoic acid

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

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

InChI 1/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t3-,4+/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,2,3,8,9,10,11,13,12,14/E:(11,12)(13,14)/F:4,5,6,7,1,2,3,8,9,10,13,11,14,12/rA:26cCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:;;;s1;s2s4;s3s5;s7;s1s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;s9;s13;s14;/rC:;-.866,2.2321,0;-1.866,-1.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-2.7321,-1.7321,0;-.866,3.2321,0;-1.866,-.2321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;.25,2.1651,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-1,.866,0;-1.299,3.4821,0;-2.299,.0179,0;

Duplicates ChEBI193747_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p0.sdf

Formula	C₇H₁₂N₂O₅
MW	204.18
InChIKey	ARSVRKCVNFIICJ-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.99
logP	-0.5311
PSA	129.72
MR	45.0157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.62763
PM7_Total_Energy_ev	-2871.98373
PM7_Electronic_Energy_ev	-15778.07566
PM7_Dipole_Debye	2.88383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.3
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	239.45
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	10.3
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	2.3246877875856886
OPENEYE_Name	(2~{R})-2-amino-4-[[(1~{S})-1-carboxyethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)O)N)NC(C(=O)O)C
Canonical_SMILES	O=C(N[C@H](C(=O)O)C)C[C@H](C(=O)O)N
InChI	1/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t3-,4+/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,2,3,8,9,10,11,13,12,14/E:(11,12)(13,14)/F:4,5,6,7,1,2,3,8,9,10,13,11,14,12/rA:26cCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:;;;s1;s2s4;s3s5;s7;s1s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;s9;s13;s14;/rC:;-.866,2.2321,0;-1.866,-1.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-2.7321,-1.7321,0;-.866,3.2321,0;-1.866,-.2321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;.25,2.1651,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-1,.866,0;-1.299,3.4821,0;-2.299,.0179,0;
Duplicates	ChEBI193747_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p0.sdf