CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190659_s0 (104591)

Formula C₃₁H₅₂NO₄

MW 502.76

InChIKey STKKPHPBAFXMLG-TXXPPIPFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 24

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 6.41

logP 7.5612

PSA 63.6

MR 154.192

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.87319

PM7_Total_Energy_ev -5870.69281

PM7_Electronic_Energy_ev -65085.69513

PM7_Dipole_Debye 16.21176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 508.07

PM7_COSMO_Volue_cubic_ang 758.49

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.628

PM7_Electronigativity_ev 7.628

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 7.81025288590604

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

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

Canonical_SMILES CCCCC/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/C31H51NO4/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/h9-10,12-13,15-16,18-19,21-22,29H,5-8,11,14,17,20,23-28H2,1-4H3/p+1/fC31H52NO4/h33H/q+1

InChI_3D 1S/C31H51NO4/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/h9-10,12-13,15-16,18-19,21-22,29H,5-8,11,14,17,20,23-28H2,1-4H3/p+1/b10-9-,13-12-,16-15+,19-18+,22-21+/t29-/m1/s1

AuxInfo 1/1/N:13,14,15,16,25,29,27,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,26,28,24,23,30,31,11,12,32,33,35,34,36/E:(2,3,4)(33,34)/F:13,14,15,16,25,29,27,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,26,28,24,23,30,31,11,12,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s21;s22;s24s26;s25s27;;s23s30;s14s15s16s30;d11;d12;s11;s12s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-2.5,4.3301,0;2,-5.1962,0;-6.732,9.3923,0;-5,8.6603,0;4.5,-9.5263,0;-2.4019,11.8923,0;-3.7679,12.2583,0;-2.7679,10.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-5.866,9.8923,0;-4.5,7.7942,0;4,-8.6603,0;-3.5,6.0622,0;3,-6.9282,0;-4,6.9282,0;3.5,-7.7942,0;-4.134,10.8923,0;-5,10.3923,0;-3.2679,11.3923,0;-6.732,8.3923,0;-6,8.6603,0;-7.5981,9.8923,0;-4.5,9.5263,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-3.5,3.4641,0;.75,-5.6292,0;-2,4.3301,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-2.1519,11.4593,0;-2.6519,12.3253,0;-1.9689,12.1423,0;-3.3349,12.5083,0;-4.201,12.0083,0;-4.0179,12.6913,0;-3.201,10.2763,0;-2.3349,10.7763,0;-2.5179,10.0933,0;-.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;.067,-4.5801,0;.933,-4.0801,0;-3.433,4.9462,0;-2.567,5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;-5.616,9.4593,0;-6.116,10.3253,0;-4.933,7.5442,0;-4.067,8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.433,6.6782,0;-3.567,7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.884,10.4593,0;-4.384,11.3253,0;-5.25,10.8253,0;-8.0311,9.6423,0;

Duplicates ChEBI190659_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190659_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190659_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190659_s0.sdf

Formula	C₃₁H₅₂NO₄
MW	502.76
InChIKey	STKKPHPBAFXMLG-TXXPPIPFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	24
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	6.41
logP	7.5612
PSA	63.6
MR	154.192
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.87319
PM7_Total_Energy_ev	-5870.69281
PM7_Electronic_Energy_ev	-65085.69513
PM7_Dipole_Debye	16.21176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	508.07
PM7_COSMO_Volue_cubic_ang	758.49
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.628
PM7_Electronigativity_ev	7.628
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	7.81025288590604
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(6~{E},9~{E},12~{E},15~{Z},18~{Z})-tetracosa-6,9,12,15,18-pentaenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCC/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/C31H51NO4/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/h9-10,12-13,15-16,18-19,21-22,29H,5-8,11,14,17,20,23-28H2,1-4H3/p+1/fC31H52NO4/h33H/q+1
InChI_3D	1S/C31H51NO4/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/h9-10,12-13,15-16,18-19,21-22,29H,5-8,11,14,17,20,23-28H2,1-4H3/p+1/b10-9-,13-12-,16-15+,19-18+,22-21+/t29-/m1/s1
AuxInfo	1/1/N:13,14,15,16,25,29,27,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,26,28,24,23,30,31,11,12,32,33,35,34,36/E:(2,3,4)(33,34)/F:13,14,15,16,25,29,27,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,26,28,24,23,30,31,11,12,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s21;s22;s24s26;s25s27;;s23s30;s14s15s16s30;d11;d12;s11;s12s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-2.5,4.3301,0;2,-5.1962,0;-6.732,9.3923,0;-5,8.6603,0;4.5,-9.5263,0;-2.4019,11.8923,0;-3.7679,12.2583,0;-2.7679,10.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-5.866,9.8923,0;-4.5,7.7942,0;4,-8.6603,0;-3.5,6.0622,0;3,-6.9282,0;-4,6.9282,0;3.5,-7.7942,0;-4.134,10.8923,0;-5,10.3923,0;-3.2679,11.3923,0;-6.732,8.3923,0;-6,8.6603,0;-7.5981,9.8923,0;-4.5,9.5263,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-3.5,3.4641,0;.75,-5.6292,0;-2,4.3301,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-2.1519,11.4593,0;-2.6519,12.3253,0;-1.9689,12.1423,0;-3.3349,12.5083,0;-4.201,12.0083,0;-4.0179,12.6913,0;-3.201,10.2763,0;-2.3349,10.7763,0;-2.5179,10.0933,0;-.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;.067,-4.5801,0;.933,-4.0801,0;-3.433,4.9462,0;-2.567,5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;-5.616,9.4593,0;-6.116,10.3253,0;-4.933,7.5442,0;-4.067,8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.433,6.6782,0;-3.567,7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.884,10.4593,0;-4.384,11.3253,0;-5.25,10.8253,0;-8.0311,9.6423,0;
Duplicates	ChEBI190659_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190659_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190659_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190659_s0.sdf