CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187330 (101759)

Formula C₁₈H₂₅NO

MW 271.4

InChIKey BBSFQPJZOWFJSG-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 0

XLogP3 0

XLogP 4.83

logP 4.1778

PSA 29.1

MR 87.9077

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.83542

PM7_Total_Energy_ev -3028.06498

PM7_Electronic_Energy_ev -20505.95821

PM7_Dipole_Debye 4.28905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 377.67

PM7_COSMO_Volue_cubic_ang 388.57

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.5189289405684754

OPENEYE_Name (2~{E},4~{E},10~{E},12~{Z})-~{N}-isobutyltetradeca-2,4,10,12-tetraen-8-ynamide

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

Canonical_SMILES C/C=CC=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/h4-7,12-15,17H,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/h4-7,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4-,7-6+,13-12+,15-14+

AuxInfo 1/1/N:12,13,14,9,7,4,3,1,2,15,16,10,8,5,6,17,18,11,19,20/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;w5;s4;s5;w7;w8;s6;s9;;;s2;s10s15;;s13s14s17;s11s17;d11;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;5.5,-.866,0;6,-1.7321,0;-1,-1.7321,0;4.5,-.866,0;-1.5,-2.5981,0;4,0,0;7,-1.7321,0;-1,-3.4641,0;9.5,-1.5981,0;10.5,-2.5981,0;2,0,0;3,0,0;8.5,-2.5981,0;9.5,-2.5981,0;7.5,-2.5981,0;7.5,-.866,0;-1.25,.433,0;-2,-.866,0;5.75,-.433,0;5.75,-2.1651,0;-.5,-1.7321,0;4.25,-1.299,0;-2,-2.5981,0;4.25,.433,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.75,-3.8971,0;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;3,.5,0;8.5,-3.0981,0;8.5,-2.0981,0;9.5,-3.0981,0;7.25,-3.0311,0;

Duplicates ChEBI187330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187330.sdf

Formula	C₁₈H₂₅NO
MW	271.4
InChIKey	BBSFQPJZOWFJSG-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	0
XLogP3	0
XLogP	4.83
logP	4.1778
PSA	29.1
MR	87.9077
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.83542
PM7_Total_Energy_ev	-3028.06498
PM7_Electronic_Energy_ev	-20505.95821
PM7_Dipole_Debye	4.28905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	377.67
PM7_COSMO_Volue_cubic_ang	388.57
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.5189289405684754
OPENEYE_Name	(2~{E},4~{E},10~{E},12~{Z})-~{N}-isobutyltetradeca-2,4,10,12-tetraen-8-ynamide
SMILES	C(#CCCC=CC=CC(=O)NCC(C)C)C=CC=CC
Canonical_SMILES	C/C=CC=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/h4-7,12-15,17H,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/h4-7,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4-,7-6+,13-12+,15-14+
AuxInfo	1/1/N:12,13,14,9,7,4,3,1,2,15,16,10,8,5,6,17,18,11,19,20/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;w5;s4;s5;w7;w8;s6;s9;;;s2;s10s15;;s13s14s17;s11s17;d11;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;5.5,-.866,0;6,-1.7321,0;-1,-1.7321,0;4.5,-.866,0;-1.5,-2.5981,0;4,0,0;7,-1.7321,0;-1,-3.4641,0;9.5,-1.5981,0;10.5,-2.5981,0;2,0,0;3,0,0;8.5,-2.5981,0;9.5,-2.5981,0;7.5,-2.5981,0;7.5,-.866,0;-1.25,.433,0;-2,-.866,0;5.75,-.433,0;5.75,-2.1651,0;-.5,-1.7321,0;4.25,-1.299,0;-2,-2.5981,0;4.25,.433,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.75,-3.8971,0;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;3,.5,0;8.5,-3.0981,0;8.5,-2.0981,0;9.5,-3.0981,0;7.25,-3.0311,0;
Duplicates	ChEBI187330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187330.sdf