CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188955_s0 (103232)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey AYNJYFWPCLXDNL-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.1292

PSA 86.63

MR 46.5053

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.91077

PM7_Total_Energy_ev -2553.979

PM7_Electronic_Energy_ev -13783.13677

PM7_Dipole_Debye 3.60265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 231.48

PM7_COSMO_Volue_cubic_ang 237.04

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 10.614

PM7_Global_Hardness_ev 5.307

PM7_Global_Softness_ev 0.1884303749764462

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.32675

PM7_Electrophilicity_ev 2.038920670812135

OPENEYE_Name 2-[[(3~{S})-3-hydroxyhexanoyl]amino]acetic acid

SMILES C(=O)(CC(CCC)O)NCC(=O)O

Canonical_SMILES CCC[C@@H](CC(=O)NCC(=O)O)O

InChI 1/C8H15NO4/c1-2-3-6(10)4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H15NO4/c1-2-3-6(10)4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1

AuxInfo 1/1/N:3,6,7,4,5,8,1,2,9,13,10,11,12/E:(12,13)/F:3,6,7,4,5,8,1,2,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s4s7;s1s5;d1;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;.5,2.5981,0;-2.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1,.866,0;.25,3.8971,0;.299,-1.9821,0;

Duplicates ChEBI188955_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188955_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188955_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188955_s0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	AYNJYFWPCLXDNL-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.1292
PSA	86.63
MR	46.5053
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.91077
PM7_Total_Energy_ev	-2553.979
PM7_Electronic_Energy_ev	-13783.13677
PM7_Dipole_Debye	3.60265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	231.48
PM7_COSMO_Volue_cubic_ang	237.04
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	10.614
PM7_Global_Hardness_ev	5.307
PM7_Global_Softness_ev	0.1884303749764462
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.32675
PM7_Electrophilicity_ev	2.038920670812135
OPENEYE_Name	2-[[(3~{S})-3-hydroxyhexanoyl]amino]acetic acid
SMILES	C(=O)(CC(CCC)O)NCC(=O)O
Canonical_SMILES	CCC[C@@H](CC(=O)NCC(=O)O)O
InChI	1/C8H15NO4/c1-2-3-6(10)4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H15NO4/c1-2-3-6(10)4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1
AuxInfo	1/1/N:3,6,7,4,5,8,1,2,9,13,10,11,12/E:(12,13)/F:3,6,7,4,5,8,1,2,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s4s7;s1s5;d1;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;.5,2.5981,0;-2.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1,.866,0;.25,3.8971,0;.299,-1.9821,0;
Duplicates	ChEBI188955_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188955_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188955_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188955_s0.sdf