CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194708 (2537342)

Formula C₈H₁₃NO₅

MW 203.19

InChIKey SZIBVUSZNDQLQY-KPFGWCCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.0774

PSA 103.7

MR 47.1153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.25833

PM7_Total_Energy_ev -2822.28399

PM7_Electronic_Energy_ev -15731.08992

PM7_Dipole_Debye 3.84094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 222.62

PM7_COSMO_Volue_cubic_ang 242.24

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.451

PM7_Global_Hardness_ev 5.2255

PM7_Global_Softness_ev 0.1913692469620132

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.306375

PM7_Electrophilicity_ev 2.335521983542245

OPENEYE_Name (2~{R})-2-[(2-carboxyacetyl)amino]-3-methyl-butanoic acid

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

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

InChI 1/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m1/s1

AuxInfo 1/1/N:4,5,6,8,1,2,7,3,9,10,11,13,12,14/E:(1,2)(11,12)(13,14)/F:4,5,6,8,1,2,7,3,9,10,13,11,14,12/E:(1,2)/rA:27cCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s5s7;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s13;s14;/rC:;-1,-1.7321,0;-.866,2.2321,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-1.7321,1.7321,0;-.5,-2.5981,0;-.866,3.2321,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-.067,-1.116,0;-.933,-.616,0;.25,2.1651,0;.616,.799,0;-1,.866,0;-.75,-3.0311,0;-1.299,3.4821,0;

Duplicates CHEMBL5194708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194708.sdf

Formula	C₈H₁₃NO₅
MW	203.19
InChIKey	SZIBVUSZNDQLQY-KPFGWCCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.0774
PSA	103.7
MR	47.1153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.25833
PM7_Total_Energy_ev	-2822.28399
PM7_Electronic_Energy_ev	-15731.08992
PM7_Dipole_Debye	3.84094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	222.62
PM7_COSMO_Volue_cubic_ang	242.24
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.451
PM7_Global_Hardness_ev	5.2255
PM7_Global_Softness_ev	0.1913692469620132
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.306375
PM7_Electrophilicity_ev	2.335521983542245
OPENEYE_Name	(2~{R})-2-[(2-carboxyacetyl)amino]-3-methyl-butanoic acid
SMILES	C(=O)(CC(=O)O)NC(C(=O)O)C(C)C
Canonical_SMILES	OC(=O)CC(=O)N[C@@H](C(=O)O)C(C)C
InChI	1/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m1/s1
AuxInfo	1/1/N:4,5,6,8,1,2,7,3,9,10,11,13,12,14/E:(1,2)(11,12)(13,14)/F:4,5,6,8,1,2,7,3,9,10,13,11,14,12/E:(1,2)/rA:27cCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s5s7;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s13;s14;/rC:;-1,-1.7321,0;-.866,2.2321,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-1.7321,1.7321,0;-.5,-2.5981,0;-.866,3.2321,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-.067,-1.116,0;-.933,-.616,0;.25,2.1651,0;.616,.799,0;-1,.866,0;-.75,-3.0311,0;-1.299,3.4821,0;
Duplicates	CHEMBL5194708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194708.sdf