CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191900_s0 (105620)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey YQMRIHFIEQHCOJ-FLKJISBTNA-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 4

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 -0.59

logP 0.1292

PSA 86.63

MR 46.5053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.37624

PM7_Total_Energy_ev -2553.77619

PM7_Electronic_Energy_ev -13796.69388

PM7_Dipole_Debye 3.56297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.44

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 232.4

PM7_COSMO_Volue_cubic_ang 239.46

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 10.44

PM7_Energy_Gap_ev 10.763

PM7_Global_Hardness_ev 5.3815

PM7_Global_Softness_ev 0.185821796896776

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.345375

PM7_Electrophilicity_ev 2.377443301124222

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

SMILES C(=O)(C(CCCC)O)NCC(=O)O

Canonical_SMILES CCCC[C@@H](C(=O)NCC(=O)O)O

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

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

AuxInfo 1/1/N:3,5,6,7,4,8,2,1,9,13,11,12,10/E:(11,12)/F:3,5,6,7,4,8,2,1,9,13,12,11,10/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s6;s1s7;s1s4;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;0,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;.366,-1.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.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;-.567,-1.9821,0;-.933,-.616,0;-1,.866,0;.25,3.8971,0;.799,-1.116,0;

Duplicates ChEBI191900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191900_s0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	YQMRIHFIEQHCOJ-FLKJISBTNA-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	4
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	-0.59
logP	0.1292
PSA	86.63
MR	46.5053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.37624
PM7_Total_Energy_ev	-2553.77619
PM7_Electronic_Energy_ev	-13796.69388
PM7_Dipole_Debye	3.56297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.44
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	232.4
PM7_COSMO_Volue_cubic_ang	239.46
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	10.44
PM7_Energy_Gap_ev	10.763
PM7_Global_Hardness_ev	5.3815
PM7_Global_Softness_ev	0.185821796896776
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.345375
PM7_Electrophilicity_ev	2.377443301124222
OPENEYE_Name	2-[[(2~{S})-2-hydroxyhexanoyl]amino]acetic acid
SMILES	C(=O)(C(CCCC)O)NCC(=O)O
Canonical_SMILES	CCCC[C@@H](C(=O)NCC(=O)O)O
InChI	1/C8H15NO4/c1-2-3-4-6(10)8(13)9-5-7(11)12/h6,10H,2-5H2,1H3,(H,9,13)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H15NO4/c1-2-3-4-6(10)8(13)9-5-7(11)12/h6,10H,2-5H2,1H3,(H,9,13)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,5,6,7,4,8,2,1,9,13,11,12,10/E:(11,12)/F:3,5,6,7,4,8,2,1,9,13,12,11,10/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s6;s1s7;s1s4;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;0,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;.366,-1.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.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;-.567,-1.9821,0;-.933,-.616,0;-1,.866,0;.25,3.8971,0;.799,-1.116,0;
Duplicates	ChEBI191900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191900_s0.sdf