CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180624_p0 (96427)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey QVAQMUAKTNUNLN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.2205

PSA 89.62

MR 51.1792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.93287

PM7_Total_Energy_ev -2703.79718

PM7_Electronic_Energy_ev -16374.10787

PM7_Dipole_Debye 3.24297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.68

PM7_COSMO_Area_square_ang 234.02

PM7_COSMO_Volue_cubic_ang 263.05

PM7_Electron_Affinity_ev -0.68

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.682

PM7_Global_Hardness_ev 5.341

PM7_Global_Softness_ev 0.1872308556450103

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.33525

PM7_Electrophilicity_ev 2.0337877738251264

OPENEYE_Name (4~{R})-4-amino-5-~{tert}-butoxy-5-oxo-pentanoic acid

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

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

InChI 1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m1/s1

AuxInfo 1/1/N:3,4,5,7,6,8,1,2,9,10,11,13,12,14/E:(1,2,3)(11,12)/F:3,4,5,7,6,8,1,2,9,10,13,11,12,14/E:(1,2,3)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s8;d1;d2;s1;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s13;/rC:;-2.366,-2.0981,0;-4.0981,-.0981,0;-2.7321,.2679,0;-3.7321,-1.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.2321,-.5981,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-.5,.866,0;-2.366,-1.0981,0;-4.3481,-.5311,0;-3.8481,.3349,0;-4.5311,.1519,0;-3.1651,.5179,0;-2.299,.0179,0;-2.4821,.701,0;-3.299,-1.7141,0;-3.9821,-1.8971,0;-4.1651,-1.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-.634,-3.5981,0;-.201,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI180624_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p0.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	QVAQMUAKTNUNLN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.2205
PSA	89.62
MR	51.1792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.93287
PM7_Total_Energy_ev	-2703.79718
PM7_Electronic_Energy_ev	-16374.10787
PM7_Dipole_Debye	3.24297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.68
PM7_COSMO_Area_square_ang	234.02
PM7_COSMO_Volue_cubic_ang	263.05
PM7_Electron_Affinity_ev	-0.68
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.682
PM7_Global_Hardness_ev	5.341
PM7_Global_Softness_ev	0.1872308556450103
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.33525
PM7_Electrophilicity_ev	2.0337877738251264
OPENEYE_Name	(4~{R})-4-amino-5-~{tert}-butoxy-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)OC(C)(C)C)N)O
Canonical_SMILES	N[C@@H](C(=O)OC(C)(C)C)CCC(=O)O
InChI	1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m1/s1
AuxInfo	1/1/N:3,4,5,7,6,8,1,2,9,10,11,13,12,14/E:(1,2,3)(11,12)/F:3,4,5,7,6,8,1,2,9,10,13,11,12,14/E:(1,2,3)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s8;d1;d2;s1;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s13;/rC:;-2.366,-2.0981,0;-4.0981,-.0981,0;-2.7321,.2679,0;-3.7321,-1.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.2321,-.5981,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-.5,.866,0;-2.366,-1.0981,0;-4.3481,-.5311,0;-3.8481,.3349,0;-4.5311,.1519,0;-3.1651,.5179,0;-2.299,.0179,0;-2.4821,.701,0;-3.299,-1.7141,0;-3.9821,-1.8971,0;-4.1651,-1.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-.634,-3.5981,0;-.201,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI180624_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p0.sdf