CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191251 (105089)

Formula C₂₃H₃₉NO

MW 345.57

InChIKey YLFLZSQBPHMIBS-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 19

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 6.31

logP 7.0492

PSA 29.1

MR 113.781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.78369

PM7_Total_Energy_ev -3833.17481

PM7_Electronic_Energy_ev -35900.93827

PM7_Dipole_Debye 3.67646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev 1.167

PM7_COSMO_Area_square_ang 391.04

PM7_COSMO_Volue_cubic_ang 531.53

PM7_Electron_Affinity_ev -1.167

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.1125

PM7_Electronigativity_ev 4.1125

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 1.60172897528175

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-propylicosa-5,8,11,14-tetraenamide

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

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

InChI 1/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25)/b9-8-,12-11-,15-14-,18-17-

AuxInfo 1/1/N:10,11,18,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,23,9,24,25/F:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s9s23;d9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s23;s24;/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;4.5,-9.5263,0;-.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;4,-8.6603,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3.5,-7.7942,0;3,-6.9282,0;1.5,-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;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.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;3.567,-8.9103,0;4.433,-8.4103,0;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;3.067,-8.0442,0;3.933,-7.5442,0;3.25,-6.4952,0;

Duplicates ChEBI191251

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191251.sdf

Formula	C₂₃H₃₉NO
MW	345.57
InChIKey	YLFLZSQBPHMIBS-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	19
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	6.31
logP	7.0492
PSA	29.1
MR	113.781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.78369
PM7_Total_Energy_ev	-3833.17481
PM7_Electronic_Energy_ev	-35900.93827
PM7_Dipole_Debye	3.67646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	1.167
PM7_COSMO_Area_square_ang	391.04
PM7_COSMO_Volue_cubic_ang	531.53
PM7_Electron_Affinity_ev	-1.167
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.1125
PM7_Electronigativity_ev	4.1125
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	1.60172897528175
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-propylicosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)NCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCC
InChI	1/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25)/b9-8-,12-11-,15-14-,18-17-
AuxInfo	1/1/N:10,11,18,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,23,9,24,25/F:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s9s23;d9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s23;s24;/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;4.5,-9.5263,0;-.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;4,-8.6603,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3.5,-7.7942,0;3,-6.9282,0;1.5,-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;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.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;3.567,-8.9103,0;4.433,-8.4103,0;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;3.067,-8.0442,0;3.933,-7.5442,0;3.25,-6.4952,0;
Duplicates	ChEBI191251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191251.sdf