CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2698 (770)

Formula C₁₈H₂₅NO

MW 271.4

InChIKey CAZNLADLZFVEBY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 5.06

logP 3.849

PSA 29.1

MR 87.0177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.1535

PM7_Total_Energy_ev -3027.8068

PM7_Electronic_Energy_ev -20309.94523

PM7_Dipole_Debye 3.49413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 379.89

PM7_COSMO_Volue_cubic_ang 389.55

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.634192359399507

OPENEYE_Name (2~{E},4~{E})-~{N}-isobutyltetradeca-2,4-dien-8,10-diynamide

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

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

InChI 1/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+

AuxInfo 1/1/N:10,11,12,16,14,4,2,1,3,13,15,8,7,5,6,17,18,9,19,20/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;s5;w7;s6;;;;s3;s4;s8s13;s10s14;;s11s12s17;s9s17;d9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/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;3,-2,0;-9.5,-1.5981,0;-10.5,-2.5981,0;-2,0,0;3,0,0;-3,0,0;3,-1,0;-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;3.5,-2,0;2.5,-2,0;3,-2.5,0;-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;-2,.5,0;-2,-.5,0;3.5,0,0;3,.5,0;-3,-.5,0;-3,.5,0;2.5,-1,0;3.5,-1,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.5,-3.0981,0;-7.25,-3.0311,0;

Duplicates ChEBI2698

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2698.sdf

Formula	C₁₈H₂₅NO
MW	271.4
InChIKey	CAZNLADLZFVEBY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	5.06
logP	3.849
PSA	29.1
MR	87.0177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.1535
PM7_Total_Energy_ev	-3027.8068
PM7_Electronic_Energy_ev	-20309.94523
PM7_Dipole_Debye	3.49413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	379.89
PM7_COSMO_Volue_cubic_ang	389.55
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.634192359399507
OPENEYE_Name	(2~{E},4~{E})-~{N}-isobutyltetradeca-2,4-dien-8,10-diynamide
SMILES	C(#CCCC=CC=CC(=O)NCC(C)C)C#CCCC
Canonical_SMILES	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C
InChI	1/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+
AuxInfo	1/1/N:10,11,12,16,14,4,2,1,3,13,15,8,7,5,6,17,18,9,19,20/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;s5;w7;s6;;;;s3;s4;s8s13;s10s14;;s11s12s17;s9s17;d9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/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;3,-2,0;-9.5,-1.5981,0;-10.5,-2.5981,0;-2,0,0;3,0,0;-3,0,0;3,-1,0;-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;3.5,-2,0;2.5,-2,0;3,-2.5,0;-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;-2,.5,0;-2,-.5,0;3.5,0,0;3,.5,0;-3,-.5,0;-3,.5,0;2.5,-1,0;3.5,-1,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.5,-3.0981,0;-7.25,-3.0311,0;
Duplicates	ChEBI2698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2698.sdf