CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190638_s0 (104570)

Formula C₂₆H₅₀NO₄

MW 440.69

InChIKey AIZSZHDPQYAXHP-GJFVPOLWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 23

Unbranched_Chain 18

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 6.55

logP 6.5067

PSA 63.6

MR 132.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.4599

PM7_Total_Energy_ev -5231.62334

PM7_Electronic_Energy_ev -54576.83041

PM7_Dipole_Debye 21.83062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -4.135

PM7_COSMO_Area_square_ang 468.62

PM7_COSMO_Volue_cubic_ang 649.7

PM7_Electron_Affinity_ev 4.135

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 8.34956467862921

OPENEYE_Name [(2~{R})-3-carboxy-2-[(~{E})-nonadec-9-enoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

Canonical_SMILES CCCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/fC26H50NO4/h28H/q+1

InChI_3D 1S/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/b14-13+/t24-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,17,21,24,23,19,15,10,2,1,9,14,18,22,20,16,12,11,25,26,3,4,27,28,30,29,31/E:(2,3,4)(28,29)/F:5,6,7,8,13,17,21,24,23,19,15,10,2,1,9,14,18,22,20,16,12,11,25,26,3,4,27,30,28,29,31/E:(2,3,4)/CRV:27+1,29-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21s23;;s11s25;s6s7s8s25;d3;d4;s3;s4s26;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s30;/rC:;-.5,-.866,0;-5,10.3923,0;-4,6.9282,0;4,-8.6603,0;-1.4019,10.1603,0;-2.7679,10.5263,0;-1.7679,8.7942,0;-.5,.866,0;0,-1.7321,0;-4.5,9.5263,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-3.134,9.1603,0;-4,8.6603,0;-2.2679,9.6603,0;-6,10.3923,0;-5,6.9282,0;-4.5,11.2583,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-1.1519,9.7272,0;-1.6519,10.5933,0;-.9689,10.4103,0;-2.3349,10.7763,0;-3.201,10.2763,0;-3.018,10.9593,0;-2.201,8.5442,0;-1.3349,9.0442,0;-1.5179,8.3612,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.933,9.2763,0;-4.067,9.7763,0;-3.933,5.8122,0;-3.067,6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.384,9.5933,0;-2.884,8.7272,0;-4.433,8.4103,0;-4.75,11.6913,0;

Duplicates ChEBI190638_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190638_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190638_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190638_s0.sdf

Formula	C₂₆H₅₀NO₄
MW	440.69
InChIKey	AIZSZHDPQYAXHP-GJFVPOLWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	23
Unbranched_Chain	18
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	6.55
logP	6.5067
PSA	63.6
MR	132.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.4599
PM7_Total_Energy_ev	-5231.62334
PM7_Electronic_Energy_ev	-54576.83041
PM7_Dipole_Debye	21.83062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-4.135
PM7_COSMO_Area_square_ang	468.62
PM7_COSMO_Volue_cubic_ang	649.7
PM7_Electron_Affinity_ev	4.135
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	8.34956467862921
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-nonadec-9-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/fC26H50NO4/h28H/q+1
InChI_3D	1S/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/b14-13+/t24-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,17,21,24,23,19,15,10,2,1,9,14,18,22,20,16,12,11,25,26,3,4,27,28,30,29,31/E:(2,3,4)(28,29)/F:5,6,7,8,13,17,21,24,23,19,15,10,2,1,9,14,18,22,20,16,12,11,25,26,3,4,27,30,28,29,31/E:(2,3,4)/CRV:27+1,29-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21s23;;s11s25;s6s7s8s25;d3;d4;s3;s4s26;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s30;/rC:;-.5,-.866,0;-5,10.3923,0;-4,6.9282,0;4,-8.6603,0;-1.4019,10.1603,0;-2.7679,10.5263,0;-1.7679,8.7942,0;-.5,.866,0;0,-1.7321,0;-4.5,9.5263,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-3.134,9.1603,0;-4,8.6603,0;-2.2679,9.6603,0;-6,10.3923,0;-5,6.9282,0;-4.5,11.2583,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-1.1519,9.7272,0;-1.6519,10.5933,0;-.9689,10.4103,0;-2.3349,10.7763,0;-3.201,10.2763,0;-3.018,10.9593,0;-2.201,8.5442,0;-1.3349,9.0442,0;-1.5179,8.3612,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.933,9.2763,0;-4.067,9.7763,0;-3.933,5.8122,0;-3.067,6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.384,9.5933,0;-2.884,8.7272,0;-4.433,8.4103,0;-4.75,11.6913,0;
Duplicates	ChEBI190638_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190638_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190638_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190638_s0.sdf