CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190084 (104184)

Formula C₈H₁₅NO₃

MW 173.21

InChIKey XPKSXAOQLADAFH-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.8567

PSA 55.4

MR 44.8567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.61642

PM7_Total_Energy_ev -2258.14094

PM7_Electronic_Energy_ev -11968.69304

PM7_Dipole_Debye 4.78531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 226.93

PM7_COSMO_Volue_cubic_ang 228.77

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 10.764

PM7_Global_Hardness_ev 5.382

PM7_Global_Softness_ev 0.18580453363062058

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.3455

PM7_Electrophilicity_ev 1.9377080081753995

OPENEYE_Name methyl 2-(pentanoylamino)acetate

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

Canonical_SMILES CCCCC(=O)NCC(=O)OC

InChI 1/C8H15NO3/c1-3-4-5-7(10)9-6-8(11)12-2/h3-6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H15NO3/c1-3-4-5-7(10)9-6-8(11)12-2/h3-6H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:3,4,7,8,5,6,1,2,9,10,11,12/F:m/rA:27nCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5s7;s1s6;d1;d2;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;.5,2.5981,0;-2,-3.4641,0;2,3.4641,0;-.5,-.866,0;0,1.7321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;0,3.4641,0;1.5,2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1,.866,0;

Duplicates ChEBI190084

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190084.sdf

Formula	C₈H₁₅NO₃
MW	173.21
InChIKey	XPKSXAOQLADAFH-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.8567
PSA	55.4
MR	44.8567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.61642
PM7_Total_Energy_ev	-2258.14094
PM7_Electronic_Energy_ev	-11968.69304
PM7_Dipole_Debye	4.78531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	226.93
PM7_COSMO_Volue_cubic_ang	228.77
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	10.764
PM7_Global_Hardness_ev	5.382
PM7_Global_Softness_ev	0.18580453363062058
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.3455
PM7_Electrophilicity_ev	1.9377080081753995
OPENEYE_Name	methyl 2-(pentanoylamino)acetate
SMILES	C(=O)(CCCC)NCC(=O)OC
Canonical_SMILES	CCCCC(=O)NCC(=O)OC
InChI	1/C8H15NO3/c1-3-4-5-7(10)9-6-8(11)12-2/h3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H15NO3/c1-3-4-5-7(10)9-6-8(11)12-2/h3-6H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:3,4,7,8,5,6,1,2,9,10,11,12/F:m/rA:27nCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5s7;s1s6;d1;d2;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;.5,2.5981,0;-2,-3.4641,0;2,3.4641,0;-.5,-.866,0;0,1.7321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;0,3.4641,0;1.5,2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1,.866,0;
Duplicates	ChEBI190084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190084.sdf