CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191153 (105018)

Formula C₂₂H₃₇NO₃

MW 363.54

InChIKey ANMKTCMIIFBOGG-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.5631

PSA 58.56

MR 111.221

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.34733

PM7_Total_Energy_ev -4271.77423

PM7_Electronic_Energy_ev -39165.99781

PM7_Dipole_Debye 2.96726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev 0.48

PM7_COSMO_Area_square_ang 387.21

PM7_COSMO_Volue_cubic_ang 531.32

PM7_Electron_Affinity_ev -0.48

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 9.888

PM7_Global_Hardness_ev 4.944

PM7_Global_Softness_ev 0.2022653721682848

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.236

PM7_Electrophilicity_ev 2.0153009708737866

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethoxy)icosa-5,8,11,14-tetraenamide

SMILES C(=CCC=CCCCC(=O)NOCCO)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NOCCO

InChI 1/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-26-21-20-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-26-21-20-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,9,23,25,24,26/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;s21;s9;d9;s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;5.5,-7.7942,0;4.5,-7.7942,0;3,-6.9282,0;1.5,-7.7942,0;6.5,-7.7942,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.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;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;5.5,-7.2942,0;5.5,-8.2942,0;4.5,-8.2942,0;4.5,-7.2942,0;3.25,-6.4952,0;6.75,-7.3612,0;

Duplicates ChEBI191153

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191153.sdf

Formula	C₂₂H₃₇NO₃
MW	363.54
InChIKey	ANMKTCMIIFBOGG-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.5631
PSA	58.56
MR	111.221
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.34733
PM7_Total_Energy_ev	-4271.77423
PM7_Electronic_Energy_ev	-39165.99781
PM7_Dipole_Debye	2.96726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	0.48
PM7_COSMO_Area_square_ang	387.21
PM7_COSMO_Volue_cubic_ang	531.32
PM7_Electron_Affinity_ev	-0.48
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	9.888
PM7_Global_Hardness_ev	4.944
PM7_Global_Softness_ev	0.2022653721682848
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.236
PM7_Electrophilicity_ev	2.0153009708737866
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethoxy)icosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)NOCCO)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NOCCO
InChI	1/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-26-21-20-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-26-21-20-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,9,23,25,24,26/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;s21;s9;d9;s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;5.5,-7.7942,0;4.5,-7.7942,0;3,-6.9282,0;1.5,-7.7942,0;6.5,-7.7942,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.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;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;5.5,-7.2942,0;5.5,-8.2942,0;4.5,-8.2942,0;4.5,-7.2942,0;3.25,-6.4952,0;6.75,-7.3612,0;
Duplicates	ChEBI191153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191153.sdf