CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186614 (101126)

Formula C₂₄H₃₉NO₄

MW 405.58

InChIKey DNZJMTXSNAUPHB-HRNBZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 21

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 5.4748

PSA 86.63

MR 121.521

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.46589

PM7_Total_Energy_ev -4842.21856

PM7_Electronic_Energy_ev -47050.78589

PM7_Dipole_Debye 3.64041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 0.414

PM7_COSMO_Area_square_ang 404.59

PM7_COSMO_Volue_cubic_ang 582.89

PM7_Electron_Affinity_ev -0.414

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 1.8904961445914907

OPENEYE_Name 4-[[(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]butanoic acid

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

Canonical_SMILES CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)NCCCC(=O)O)O

InChI 1/C24H39NO4/c1-2-3-13-17-22(26)18-14-11-9-7-5-4-6-8-10-12-15-19-23(27)25-21-16-20-24(28)29/h4-5,8-11,14,18,22,26H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,27)(H,28,29)/f/h25,28H

InChI_3D 1S/C24H39NO4/c1-2-3-13-17-22(26)18-14-11-9-7-5-4-6-8-10-12-15-19-23(27)25-21-16-20-24(28)29/h4-5,8-11,14,18,22,26H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,27)(H,28,29)/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1

AuxInfo 1/1/N:11,17,20,6,5,13,12,7,3,8,1,14,21,2,18,19,22,4,15,16,23,24,9,10,25,29,26,27,28/E:(28,29)/F:11,17,20,6,5,13,12,7,3,8,1,14,21,2,18,19,22,4,15,16,23,24,9,10,25,29,26,28,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6s7;s8;s9;s10;s11;s14s15;s16;s17;s20;s21;s19;s4s22;s9s23;d9;d10;s10;s24;s1;s2;s3;s4;s5;s6;s7;s8;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;s25;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;7,12.1244,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;4,5.1962,0;5,6.9282,0;6.5,11.2583,0;5,-1.7321,0;4.5,6.0622,0;6,10.3923,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;5.5,9.5263,0;1,-1.7321,0;5,8.6603,0;6.5,7.7942,0;8,12.1244,0;6.5,12.9904,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;6.933,11.0083,0;6.067,11.5083,0;5,-1.2321,0;5,-2.2321,0;4.067,6.3122,0;4.933,5.8122,0;6.433,10.1423,0;5.567,10.6423,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;5.933,9.2763,0;5.067,9.7763,0;1,-1.2321,0;4.5,8.6603,0;6.75,13.4234,0;.567,-2.9821,0;

Duplicates ChEBI186614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186614.sdf

Formula	C₂₄H₃₉NO₄
MW	405.58
InChIKey	DNZJMTXSNAUPHB-HRNBZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	21
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	5.4748
PSA	86.63
MR	121.521
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.46589
PM7_Total_Energy_ev	-4842.21856
PM7_Electronic_Energy_ev	-47050.78589
PM7_Dipole_Debye	3.64041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	0.414
PM7_COSMO_Area_square_ang	404.59
PM7_COSMO_Volue_cubic_ang	582.89
PM7_Electron_Affinity_ev	-0.414
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	1.8904961445914907
OPENEYE_Name	4-[[(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]butanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)NCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)NCCCC(=O)O)O
InChI	1/C24H39NO4/c1-2-3-13-17-22(26)18-14-11-9-7-5-4-6-8-10-12-15-19-23(27)25-21-16-20-24(28)29/h4-5,8-11,14,18,22,26H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,27)(H,28,29)/f/h25,28H
InChI_3D	1S/C24H39NO4/c1-2-3-13-17-22(26)18-14-11-9-7-5-4-6-8-10-12-15-19-23(27)25-21-16-20-24(28)29/h4-5,8-11,14,18,22,26H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,27)(H,28,29)/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1
AuxInfo	1/1/N:11,17,20,6,5,13,12,7,3,8,1,14,21,2,18,19,22,4,15,16,23,24,9,10,25,29,26,27,28/E:(28,29)/F:11,17,20,6,5,13,12,7,3,8,1,14,21,2,18,19,22,4,15,16,23,24,9,10,25,29,26,28,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6s7;s8;s9;s10;s11;s14s15;s16;s17;s20;s21;s19;s4s22;s9s23;d9;d10;s10;s24;s1;s2;s3;s4;s5;s6;s7;s8;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;s25;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;7,12.1244,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;4,5.1962,0;5,6.9282,0;6.5,11.2583,0;5,-1.7321,0;4.5,6.0622,0;6,10.3923,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;5.5,9.5263,0;1,-1.7321,0;5,8.6603,0;6.5,7.7942,0;8,12.1244,0;6.5,12.9904,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;6.933,11.0083,0;6.067,11.5083,0;5,-1.2321,0;5,-2.2321,0;4.067,6.3122,0;4.933,5.8122,0;6.433,10.1423,0;5.567,10.6423,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;5.933,9.2763,0;5.067,9.7763,0;1,-1.2321,0;4.5,8.6603,0;6.75,13.4234,0;.567,-2.9821,0;
Duplicates	ChEBI186614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186614.sdf