CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190634_s0 (104564)

Formula C₂₇H₅₀NO₄

MW 452.7

InChIKey OLZWDVKTOGTVLC-JWINYTPZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 23

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.39

logP 6.6728

PSA 63.6

MR 136.386

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.83551

PM7_Total_Energy_ev -5353.7599

PM7_Electronic_Energy_ev -56386.70414

PM7_Dipole_Debye 18.7834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.372

PM7_LUMO_Energy_ev -4.14

PM7_COSMO_Area_square_ang 474.98

PM7_COSMO_Volue_cubic_ang 677.43

PM7_Electron_Affinity_ev 4.14

PM7_Ionization_Energy_ev 11.372

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.756

PM7_Electronigativity_ev 7.756

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 8.317966814159291

OPENEYE_Name [(2~{R})-3-carboxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C27H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/p+1/fC27H50NO4/h29H/q+1

InChI_3D 1S/C27H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1

AuxInfo 1/1/N:7,8,9,10,16,20,17,12,3,1,11,2,4,13,18,21,23,25,24,22,19,15,14,26,27,5,6,28,29,31,30,32/E:(2,3,4)(29,30)/F:7,8,9,10,16,20,17,12,3,1,11,2,4,13,18,21,23,25,24,22,19,15,14,26,27,5,6,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s12;s13;s15;s16s17;s18;s19;s21;s22;s23s24;;s14s26;s8s9s10s26;d5;d6;s5;s6s27;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-9.5,12.9904,0;-7,10.3923,0;2,-5.1962,0;-11.0981,9.7583,0;-10.7321,11.1244,0;-9.7321,9.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-9,12.1244,0;-6.5,9.5263,0;1.5,-4.3301,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;1,-3.4641,0;-3.5,4.3301,0;-5.5,7.7942,0;-4,5.1962,0;-5,6.9282,0;-4.5,6.0622,0;-9.366,10.7583,0;-8.5,11.2583,0;-10.2321,10.2583,0;-9,13.8564,0;-6.5,11.2583,0;-10.5,12.9904,0;-8,10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-10.8481,9.3253,0;-11.3481,10.1913,0;-11.5311,9.5083,0;-11.1651,10.8744,0;-10.299,11.3744,0;-10.9821,11.5574,0;-9.299,9.6423,0;-10.1651,9.1423,0;-9.4821,8.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-8.567,12.3744,0;-9.433,11.8744,0;-6.933,9.2763,0;-6.067,9.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.067,6.3122,0;-4.933,5.8122,0;-9.116,10.3253,0;-9.616,11.1913,0;-8.067,11.5083,0;-10.75,13.4234,0;

Duplicates ChEBI190634_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190634_s0.sdf

Formula	C₂₇H₅₀NO₄
MW	452.7
InChIKey	OLZWDVKTOGTVLC-JWINYTPZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	23
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.39
logP	6.6728
PSA	63.6
MR	136.386
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.83551
PM7_Total_Energy_ev	-5353.7599
PM7_Electronic_Energy_ev	-56386.70414
PM7_Dipole_Debye	18.7834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.372
PM7_LUMO_Energy_ev	-4.14
PM7_COSMO_Area_square_ang	474.98
PM7_COSMO_Volue_cubic_ang	677.43
PM7_Electron_Affinity_ev	4.14
PM7_Ionization_Energy_ev	11.372
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.756
PM7_Electronigativity_ev	7.756
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	8.317966814159291
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C27H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/p+1/fC27H50NO4/h29H/q+1
InChI_3D	1S/C27H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1
AuxInfo	1/1/N:7,8,9,10,16,20,17,12,3,1,11,2,4,13,18,21,23,25,24,22,19,15,14,26,27,5,6,28,29,31,30,32/E:(2,3,4)(29,30)/F:7,8,9,10,16,20,17,12,3,1,11,2,4,13,18,21,23,25,24,22,19,15,14,26,27,5,6,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s12;s13;s15;s16s17;s18;s19;s21;s22;s23s24;;s14s26;s8s9s10s26;d5;d6;s5;s6s27;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-9.5,12.9904,0;-7,10.3923,0;2,-5.1962,0;-11.0981,9.7583,0;-10.7321,11.1244,0;-9.7321,9.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-9,12.1244,0;-6.5,9.5263,0;1.5,-4.3301,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;1,-3.4641,0;-3.5,4.3301,0;-5.5,7.7942,0;-4,5.1962,0;-5,6.9282,0;-4.5,6.0622,0;-9.366,10.7583,0;-8.5,11.2583,0;-10.2321,10.2583,0;-9,13.8564,0;-6.5,11.2583,0;-10.5,12.9904,0;-8,10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-10.8481,9.3253,0;-11.3481,10.1913,0;-11.5311,9.5083,0;-11.1651,10.8744,0;-10.299,11.3744,0;-10.9821,11.5574,0;-9.299,9.6423,0;-10.1651,9.1423,0;-9.4821,8.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-8.567,12.3744,0;-9.433,11.8744,0;-6.933,9.2763,0;-6.067,9.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.067,6.3122,0;-4.933,5.8122,0;-9.116,10.3253,0;-9.616,11.1913,0;-8.067,11.5083,0;-10.75,13.4234,0;
Duplicates	ChEBI190634_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190634_s0.sdf