CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187578 (101991)

Formula C₂₄H₄₁NO

MW 359.59

InChIKey UFBCBSNKWKPSRJ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 18

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 6.8

logP 7.4393

PSA 29.1

MR 118.588

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.29461

PM7_Total_Energy_ev -3983.15202

PM7_Electronic_Energy_ev -38570.2552

PM7_Dipole_Debye 4.25925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev 1.065

PM7_COSMO_Area_square_ang 399.91

PM7_COSMO_Volue_cubic_ang 552.97

PM7_Electron_Affinity_ev -1.065

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 10.382

PM7_Global_Hardness_ev 5.191

PM7_Global_Softness_ev 0.19264110961279138

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.29775

PM7_Electrophilicity_ev 1.6397491812752842

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

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

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

InChI 1/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26)/b10-9-,13-12-,16-15-,19-18-

AuxInfo 1/1/N:10,11,18,19,22,23,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,24,9,25,26/F:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s23;s9s24;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;s24;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,-10.3923,0;-.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;4.5,-9.5263,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;4,-8.6603,0;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;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;-.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;4.067,-9.7763,0;4.933,-9.2763,0;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;3.567,-8.9103,0;4.433,-8.4103,0;3.067,-8.0442,0;3.933,-7.5442,0;3.25,-6.4952,0;

Duplicates ChEBI187578

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187578.sdf

Formula	C₂₄H₄₁NO
MW	359.59
InChIKey	UFBCBSNKWKPSRJ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	18
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	6.8
logP	7.4393
PSA	29.1
MR	118.588
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.29461
PM7_Total_Energy_ev	-3983.15202
PM7_Electronic_Energy_ev	-38570.2552
PM7_Dipole_Debye	4.25925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	1.065
PM7_COSMO_Area_square_ang	399.91
PM7_COSMO_Volue_cubic_ang	552.97
PM7_Electron_Affinity_ev	-1.065
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	10.382
PM7_Global_Hardness_ev	5.191
PM7_Global_Softness_ev	0.19264110961279138
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.29775
PM7_Electrophilicity_ev	1.6397491812752842
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-butylicosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)NCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCCC
InChI	1/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)25-23-6-4-2/h9-10,12-13,15-16,18-19H,3-8,11,14,17,20-23H2,1-2H3,(H,25,26)/b10-9-,13-12-,16-15-,19-18-
AuxInfo	1/1/N:10,11,18,19,22,23,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,24,9,25,26/F:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s23;s9s24;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;s24;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,-10.3923,0;-.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;4.5,-9.5263,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;4,-8.6603,0;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;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;-.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;4.067,-9.7763,0;4.933,-9.2763,0;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;3.567,-8.9103,0;4.433,-8.4103,0;3.067,-8.0442,0;3.933,-7.5442,0;3.25,-6.4952,0;
Duplicates	ChEBI187578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187578.sdf