CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183197 (98056)

Formula C₂₃H₃₉NO₃

MW 377.57

InChIKey QHELXIATGZYOIB-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 20

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.9924

PSA 69.56

MR 116.104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.93282

PM7_Total_Energy_ev -4423.43013

PM7_Electronic_Energy_ev -41011.68237

PM7_Dipole_Debye 2.73907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 1.002

PM7_COSMO_Area_square_ang 410.9

PM7_COSMO_Volue_cubic_ang 550.71

PM7_Electron_Affinity_ev -1.002

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 10.49

PM7_Global_Hardness_ev 5.245

PM7_Global_Softness_ev 0.19065776930409914

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -1.31125

PM7_Electrophilicity_ev 1.7162105815061963

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]icosa-5,8,11,14-tetraenamide

SMILES C(=CCC=CCCCC(=O)NC(CO)CO)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC(CO)CO

InChI 1/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)24-22(20-25)21-26/h6-7,9-10,12-13,15-16,22,25-26H,2-5,8,11,14,17-21H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)24-22(20-25)21-26/h6-7,9-10,12-13,15-16,22,25-26H,2-5,8,11,14,17-21H2,1H3,(H,24,27)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,9,24,26,27,25/E:(20,21)(25,26)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;;s21s22;s9s23;d9;s21;s22;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;s24;s26;s27;/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;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;3,-6.9282,0;1.5,-7.7942,0;1.7679,-8.7942,0;5.232,-6.7942,0;.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;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.25,-6.4952,0;1.7679,-9.2942,0;5.2321,-6.2942,0;

Duplicates ChEBI183197;ChEBI183751

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183197.sdf

Formula	C₂₃H₃₉NO₃
MW	377.57
InChIKey	QHELXIATGZYOIB-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	20
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.9924
PSA	69.56
MR	116.104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.93282
PM7_Total_Energy_ev	-4423.43013
PM7_Electronic_Energy_ev	-41011.68237
PM7_Dipole_Debye	2.73907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	1.002
PM7_COSMO_Area_square_ang	410.9
PM7_COSMO_Volue_cubic_ang	550.71
PM7_Electron_Affinity_ev	-1.002
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	10.49
PM7_Global_Hardness_ev	5.245
PM7_Global_Softness_ev	0.19065776930409914
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-1.31125
PM7_Electrophilicity_ev	1.7162105815061963
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]icosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)NC(CO)CO)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC(CO)CO
InChI	1/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)24-22(20-25)21-26/h6-7,9-10,12-13,15-16,22,25-26H,2-5,8,11,14,17-21H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)24-22(20-25)21-26/h6-7,9-10,12-13,15-16,22,25-26H,2-5,8,11,14,17-21H2,1H3,(H,24,27)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,9,24,26,27,25/E:(20,21)(25,26)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;;s21s22;s9s23;d9;s21;s22;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;s24;s26;s27;/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;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;3,-6.9282,0;1.5,-7.7942,0;1.7679,-8.7942,0;5.232,-6.7942,0;.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;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.25,-6.4952,0;1.7679,-9.2942,0;5.2321,-6.2942,0;
Duplicates	ChEBI183197;ChEBI183751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183197.sdf