CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185736_t0 (100334)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey HQJXTLHTVWAWPO-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

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 0.06

logP 0.6327

PSA 55.4

MR 44.3827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.14875

PM7_Total_Energy_ev -2230.62855

PM7_Electronic_Energy_ev -11694.16781

PM7_Dipole_Debye 5.20765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.75

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 215.79

PM7_COSMO_Volue_cubic_ang 221.67

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 9.75

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 2.2311502590673573

OPENEYE_Name methyl 2-(3-methylbut-2-enoylamino)acetate

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

Canonical_SMILES COC(=O)CNC(=O)C=C(C)C

InChI 1/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h4H,5H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h4H,5H2,1-3H3,(H,9,10)

AuxInfo 1/1/N:5,6,7,1,8,2,3,4,9,10,11,12/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;s2;;s4;s3s8;d3;d4;s4s7;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,2.5981,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.933,2.8481,0;-2.067,2.3481,0;-2.75,2.1651,0;-.067,2.8481,0;-.933,2.3481,0;.5,1.7321,0;

Duplicates ChEBI185736_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t0.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	HQJXTLHTVWAWPO-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
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	0.06
logP	0.6327
PSA	55.4
MR	44.3827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.14875
PM7_Total_Energy_ev	-2230.62855
PM7_Electronic_Energy_ev	-11694.16781
PM7_Dipole_Debye	5.20765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.75
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	215.79
PM7_COSMO_Volue_cubic_ang	221.67
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	9.75
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	2.2311502590673573
OPENEYE_Name	methyl 2-(3-methylbut-2-enoylamino)acetate
SMILES	C(=C(C)C)C(=O)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC(=O)C=C(C)C
InChI	1/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h4H,5H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h4H,5H2,1-3H3,(H,9,10)
AuxInfo	1/1/N:5,6,7,1,8,2,3,4,9,10,11,12/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;s2;;s4;s3s8;d3;d4;s4s7;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,2.5981,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.933,2.8481,0;-2.067,2.3481,0;-2.75,2.1651,0;-.067,2.8481,0;-.933,2.3481,0;.5,1.7321,0;
Duplicates	ChEBI185736_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t0.sdf