CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190611_s0 (104545)

Formula C₃₁H₅₀NO₄

MW 500.74

InChIKey IFDZWUCFCCROPG-QQGWGDGLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 23

Unbranched_Chain 23

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 2

XLogP3 0

XLogP 5.75

logP 7.3372

PSA 63.6

MR 153.718

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.72468

PM7_Total_Energy_ev -5842.94795

PM7_Electronic_Energy_ev -63788.15456

PM7_Dipole_Debye 22.71737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.075

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 521.61

PM7_COSMO_Volue_cubic_ang 723.74

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 11.075

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -7.572

PM7_Electronigativity_ev 7.572

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 8.183725949186412

OPENEYE_Name [(2~{R})-3-carboxy-2-[(6~{E},9~{E},12~{E},15~{Z},18~{Z},21~{E})-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/fC31H50NO4/h33H/q+1

InChI_3D 1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/b7-6+,10-9-,13-12-,16-15+,19-18+,22-21+/t29-/m1/s1

AuxInfo 1/1/N:15,16,17,18,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,28,29,27,26,30,31,13,14,32,33,35,34,36/E:(2,3,4)(33,34)/F:15,16,17,18,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,28,29,27,26,30,31,13,14,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14;s25;s27s28;;s26s30;s16s17s18s30;d13;d14;s13;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;1,5.1962,0;-5.5,-2.5981,0;1.5,6.0622,0;10,5.1962,0;6.5,6.0622,0;-4.5,-4.3301,0;8,2.1962,0;9,3.1962,0;7,3.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;-5,-3.4641,0;2.5,6.0622,0;9,5.1962,0;5.5,6.0622,0;3.5,6.0622,0;4.5,6.0622,0;8,4.1962,0;8,5.1962,0;8,3.1962,0;10.5,6.0622,0;7,6.9282,0;10.5,4.3301,0;7,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;-5.25,-1.299,0;1.25,4.7631,0;-6,-2.5981,0;1.25,6.4952,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.5,2.1962,0;8.5,2.1962,0;8,1.6962,0;9,2.6962,0;9,3.6962,0;9.5,3.1962,0;7,3.6962,0;7,2.6962,0;6.5,3.1962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;0,5.6962,0;0,4.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;9,5.6962,0;9,4.6962,0;5.5,6.5622,0;5.5,5.5622,0;3.5,5.5622,0;3.5,6.5622,0;4.5,6.5622,0;4.5,5.5622,0;7.5,4.1962,0;8.5,4.1962,0;8,5.6962,0;11,4.3301,0;

Duplicates ChEBI190611_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190611_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190611_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190611_s0.sdf

Formula	C₃₁H₅₀NO₄
MW	500.74
InChIKey	IFDZWUCFCCROPG-QQGWGDGLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	23
Unbranched_Chain	23
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	2
XLogP3	0
XLogP	5.75
logP	7.3372
PSA	63.6
MR	153.718
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.72468
PM7_Total_Energy_ev	-5842.94795
PM7_Electronic_Energy_ev	-63788.15456
PM7_Dipole_Debye	22.71737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.075
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	521.61
PM7_COSMO_Volue_cubic_ang	723.74
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	11.075
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-7.572
PM7_Electronigativity_ev	7.572
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	8.183725949186412
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(6~{E},9~{E},12~{E},15~{Z},18~{Z},21~{E})-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=CC/C=CC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/fC31H50NO4/h33H/q+1
InChI_3D	1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/b7-6+,10-9-,13-12-,16-15+,19-18+,22-21+/t29-/m1/s1
AuxInfo	1/1/N:15,16,17,18,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,28,29,27,26,30,31,13,14,32,33,35,34,36/E:(2,3,4)(33,34)/F:15,16,17,18,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,28,29,27,26,30,31,13,14,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14;s25;s27s28;;s26s30;s16s17s18s30;d13;d14;s13;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;1,5.1962,0;-5.5,-2.5981,0;1.5,6.0622,0;10,5.1962,0;6.5,6.0622,0;-4.5,-4.3301,0;8,2.1962,0;9,3.1962,0;7,3.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;-5,-3.4641,0;2.5,6.0622,0;9,5.1962,0;5.5,6.0622,0;3.5,6.0622,0;4.5,6.0622,0;8,4.1962,0;8,5.1962,0;8,3.1962,0;10.5,6.0622,0;7,6.9282,0;10.5,4.3301,0;7,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;-5.25,-1.299,0;1.25,4.7631,0;-6,-2.5981,0;1.25,6.4952,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.5,2.1962,0;8.5,2.1962,0;8,1.6962,0;9,2.6962,0;9,3.6962,0;9.5,3.1962,0;7,3.6962,0;7,2.6962,0;6.5,3.1962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;0,5.6962,0;0,4.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;9,5.6962,0;9,4.6962,0;5.5,6.5622,0;5.5,5.5622,0;3.5,5.5622,0;3.5,6.5622,0;4.5,6.5622,0;4.5,5.5622,0;7.5,4.1962,0;8.5,4.1962,0;8,5.6962,0;11,4.3301,0;
Duplicates	ChEBI190611_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190611_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190611_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190611_s0.sdf