CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179639 (95598)

Formula C₆H₁₃NO

MW 115.17

InChIKey VDQMVRFHUYAKJL-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.1694

PSA 29.1

MR 33.9577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.7241

PM7_Total_Energy_ev -1395.00986

PM7_Electronic_Energy_ev -6737.37351

PM7_Dipole_Debye 4.01448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev 1.468

PM7_COSMO_Area_square_ang 169.81

PM7_COSMO_Volue_cubic_ang 168.06

PM7_Electron_Affinity_ev -1.468

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 11.091

PM7_Global_Hardness_ev 5.5455

PM7_Global_Softness_ev 0.1803263907672888

PM7_Chemical_Potential_ev -4.0775

PM7_Electronigativity_ev 4.0775

PM7_Back_Donation_Energy_ev -1.386375

PM7_Electrophilicity_ev 1.499053849968443

OPENEYE_Name ~{N}-isobutylacetamide

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

Canonical_SMILES CC(CNC(=O)C)C

InChI 1/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)

AuxInfo 1/1/N:3,4,2,5,6,1,7,8/E:(1,2)/F:m/E:m/rA:21nCCCCCCNOHHHHHHHHHHHHH/rB:s1;;;;s3s4s5;s1s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;/rC:;-.5,-.866,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-.25,1.299,0;

Duplicates ChEBI179639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179639.sdf

Formula	C₆H₁₃NO
MW	115.17
InChIKey	VDQMVRFHUYAKJL-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.1694
PSA	29.1
MR	33.9577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.7241
PM7_Total_Energy_ev	-1395.00986
PM7_Electronic_Energy_ev	-6737.37351
PM7_Dipole_Debye	4.01448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	1.468
PM7_COSMO_Area_square_ang	169.81
PM7_COSMO_Volue_cubic_ang	168.06
PM7_Electron_Affinity_ev	-1.468
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	11.091
PM7_Global_Hardness_ev	5.5455
PM7_Global_Softness_ev	0.1803263907672888
PM7_Chemical_Potential_ev	-4.0775
PM7_Electronigativity_ev	4.0775
PM7_Back_Donation_Energy_ev	-1.386375
PM7_Electrophilicity_ev	1.499053849968443
OPENEYE_Name	~{N}-isobutylacetamide
SMILES	C(=O)(C)NCC(C)C
Canonical_SMILES	CC(CNC(=O)C)C
InChI	1/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)
AuxInfo	1/1/N:3,4,2,5,6,1,7,8/E:(1,2)/F:m/E:m/rA:21nCCCCCCNOHHHHHHHHHHHHH/rB:s1;;;;s3s4s5;s1s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;/rC:;-.5,-.866,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-.25,1.299,0;
Duplicates	ChEBI179639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179639.sdf