CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34488 (10999)

Formula C₂₂H₃₉NO₂

MW 349.56

InChIKey ULQWKETUACYZLI-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.8555

PSA 49.33

MR 110.609

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.41553

PM7_Total_Energy_ev -4006.10046

PM7_Electronic_Energy_ev -35232.57583

PM7_Dipole_Debye 2.08192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev 1.049

PM7_COSMO_Area_square_ang 413.02

PM7_COSMO_Volue_cubic_ang 529.4

PM7_Electron_Affinity_ev -1.049

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 10.664

PM7_Global_Hardness_ev 5.332

PM7_Global_Softness_ev 0.18754688672168043

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -1.333

PM7_Electrophilicity_ev 1.720188390847712

OPENEYE_Name (8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)icosa-8,11,14-trienamide

SMILES C(=CCC=CCCCCCCC(=O)NCCO)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)NCCO

InChI 1/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-

AuxInfo 1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,21,22,7,23,25,24/F:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17s19;;s21;s7s21;d7;s22;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;5,-10.3923,0;5.5,-11.2583,0;4.5,-9.5263,0;3,-10.3923,0;6,-12.1244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;4.567,-10.6423,0;5.433,-10.1423,0;5.933,-11.0083,0;5.067,-11.5083,0;4.75,-9.0933,0;6.5,-12.1244,0;

Duplicates ChEBI34488;ChEBI93379

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34488.sdf

Formula	C₂₂H₃₉NO₂
MW	349.56
InChIKey	ULQWKETUACYZLI-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.8555
PSA	49.33
MR	110.609
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.41553
PM7_Total_Energy_ev	-4006.10046
PM7_Electronic_Energy_ev	-35232.57583
PM7_Dipole_Debye	2.08192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	1.049
PM7_COSMO_Area_square_ang	413.02
PM7_COSMO_Volue_cubic_ang	529.4
PM7_Electron_Affinity_ev	-1.049
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	10.664
PM7_Global_Hardness_ev	5.332
PM7_Global_Softness_ev	0.18754688672168043
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-1.333
PM7_Electrophilicity_ev	1.720188390847712
OPENEYE_Name	(8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)icosa-8,11,14-trienamide
SMILES	C(=CCC=CCCCCCCC(=O)NCCO)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)NCCO
InChI	1/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-
AuxInfo	1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,21,22,7,23,25,24/F:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17s19;;s21;s7s21;d7;s22;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;5,-10.3923,0;5.5,-11.2583,0;4.5,-9.5263,0;3,-10.3923,0;6,-12.1244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;4.567,-10.6423,0;5.433,-10.1423,0;5.933,-11.0083,0;5.067,-11.5083,0;4.75,-9.0933,0;6.5,-12.1244,0;
Duplicates	ChEBI34488;ChEBI93379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34488.sdf