CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193284 (106648)

Formula C₁₅H₁₉NO

MW 229.32

InChIKey LFYBJVLJNNOYNG-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 10

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 4.13

logP 2.6787

PSA 29.1

MR 72.5967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.5212

PM7_Total_Energy_ev -2577.96403

PM7_Electronic_Energy_ev -15410.28996

PM7_Dipole_Debye 3.38651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 323.99

PM7_COSMO_Volue_cubic_ang 324.33

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.7867168054461575

OPENEYE_Name (2~{E},4~{E})-~{N}-isobutylundeca-2,4-dien-7,9-diynamide

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

Canonical_SMILES CC#CC#CC/C=C/C=C/C(=O)NCC(C)C

InChI 1/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+

AuxInfo 1/1/N:10,11,12,3,1,2,4,13,8,7,5,6,14,15,9,16,17/E:(2,3)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;s5;w7;s6;s3;;;s4s8;;s11s12s14;s9s14;d9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;1,0,0;-1,0,0;2,0,0;5.5,.866,0;6,1.7321,0;4.5,.866,0;4,0,0;7,1.7321,0;-2,0,0;9.5,1.5981,0;10.5,2.5981,0;3,0,0;8.5,2.5981,0;9.5,2.5981,0;7.5,2.5981,0;7.5,.866,0;5.75,.433,0;5.75,2.1651,0;4.25,1.299,0;4.25,-.433,0;-2,.5,0;-2,-.5,0;-2.5,0,0;9,1.5981,0;10,1.5981,0;9.5,1.0981,0;10.5,2.0981,0;10.5,3.0981,0;11,2.5981,0;3,-.5,0;3,.5,0;8.5,3.0981,0;8.5,2.0981,0;9.5,3.0981,0;7.25,3.0311,0;

Duplicates ChEBI193284

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193284.sdf

Formula	C₁₅H₁₉NO
MW	229.32
InChIKey	LFYBJVLJNNOYNG-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	10
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	4.13
logP	2.6787
PSA	29.1
MR	72.5967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.5212
PM7_Total_Energy_ev	-2577.96403
PM7_Electronic_Energy_ev	-15410.28996
PM7_Dipole_Debye	3.38651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	323.99
PM7_COSMO_Volue_cubic_ang	324.33
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.7867168054461575
OPENEYE_Name	(2~{E},4~{E})-~{N}-isobutylundeca-2,4-dien-7,9-diynamide
SMILES	C(#CC)C#CCC=CC=CC(=O)NCC(C)C
Canonical_SMILES	CC#CC#CC/C=C/C=C/C(=O)NCC(C)C
InChI	1/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+
AuxInfo	1/1/N:10,11,12,3,1,2,4,13,8,7,5,6,14,15,9,16,17/E:(2,3)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;s5;w7;s6;s3;;;s4s8;;s11s12s14;s9s14;d9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;1,0,0;-1,0,0;2,0,0;5.5,.866,0;6,1.7321,0;4.5,.866,0;4,0,0;7,1.7321,0;-2,0,0;9.5,1.5981,0;10.5,2.5981,0;3,0,0;8.5,2.5981,0;9.5,2.5981,0;7.5,2.5981,0;7.5,.866,0;5.75,.433,0;5.75,2.1651,0;4.25,1.299,0;4.25,-.433,0;-2,.5,0;-2,-.5,0;-2.5,0,0;9,1.5981,0;10,1.5981,0;9.5,1.0981,0;10.5,2.0981,0;10.5,3.0981,0;11,2.5981,0;3,-.5,0;3,.5,0;8.5,3.0981,0;8.5,2.0981,0;9.5,3.0981,0;7.25,3.0311,0;
Duplicates	ChEBI193284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193284.sdf