CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190601_s0 (104537)

Formula C₂₆H₄₆NO₄

MW 436.65

InChIKey AQBRAXVKMMUSPP-QGWTUIALNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 21

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 5.25

logP 6.0587

PSA 63.6

MR 131.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.56345

PM7_Total_Energy_ev -5176.46292

PM7_Electronic_Energy_ev -52399.54167

PM7_Dipole_Debye 8.16453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.801

PM7_LUMO_Energy_ev -3.912

PM7_COSMO_Area_square_ang 463.25

PM7_COSMO_Volue_cubic_ang 641.23

PM7_Electron_Affinity_ev 3.912

PM7_Ionization_Energy_ev 11.801

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -7.8565

PM7_Electronigativity_ev 7.8565

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 7.82413388895931

OPENEYE_Name [(2~{R})-3-carboxy-2-[(10~{E},13~{E},16~{E})-nonadeca-10,13,16-trienoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C26H45NO4/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/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/p+1/fC26H46NO4/h28H/q+1

InChI_3D 1S/C26H45NO4/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/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/p+1/b7-6+,10-9+,13-12+/t24-/m1/s1

AuxInfo 1/1/N:9,10,11,12,15,5,3,13,1,2,14,4,6,16,19,21,23,24,22,20,18,17,25,26,7,8,27,28,30,29,31/E:(2,3,4)(28,29)/F:9,10,11,12,15,5,3,13,1,2,14,4,6,16,19,21,23,24,22,20,18,17,25,26,7,8,27,30,28,29,31/E:(2,3,4)/CRV:27+1,29-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s16;s18;s19;s20;s21;s22s23;;s17s25;s10s11s12s25;d7;d8;s7;s8s26;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;-1,1.7321,0;-.866,-2.2321,0;-.5,2.5981,0;-1.7321,-1.7321,0;-12.1244,-8.732,0;-9.5263,-6.232,0;-1.5,4.3301,0;-8.8923,-10.3301,0;-10.2583,-9.9641,0;-8.5263,-8.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2.5981,-2.2321,0;-11.2583,-8.232,0;-8.6603,-5.732,0;-3.4641,-2.7321,0;-7.7942,-5.232,0;-4.3301,-3.2321,0;-6.9282,-4.732,0;-5.1962,-3.7321,0;-6.0622,-4.232,0;-9.8923,-8.5981,0;-10.3923,-7.732,0;-9.3923,-9.4641,0;-12.9904,-8.232,0;-10.3923,-5.732,0;-12.1244,-9.732,0;-9.5263,-7.232,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;-.866,-2.7321,0;0,2.5981,0;-1.7321,-1.2321,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-8.4593,-10.0801,0;-9.3253,-10.5801,0;-8.6423,-10.7631,0;-10.0083,-10.3971,0;-10.5083,-9.5311,0;-10.6913,-10.2141,0;-8.2763,-9.3971,0;-8.7763,-8.5311,0;-8.0933,-8.7141,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-2.3481,-2.6651,0;-2.8481,-1.799,0;-11.5083,-7.799,0;-11.0083,-8.6651,0;-8.9103,-5.299,0;-8.4103,-6.1651,0;-3.2141,-3.1651,0;-3.7141,-2.299,0;-8.0442,-4.799,0;-7.5442,-5.6651,0;-4.0801,-3.6651,0;-4.5801,-2.799,0;-7.1782,-4.299,0;-6.6782,-5.1651,0;-4.9462,-4.1651,0;-5.4462,-3.299,0;-6.3122,-3.799,0;-5.8122,-4.6651,0;-9.4593,-8.3481,0;-10.3253,-8.8481,0;-10.6423,-7.299,0;-12.5574,-9.982,0;

Duplicates ChEBI190601_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190601_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190601_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190601_s0.sdf

Formula	C₂₆H₄₆NO₄
MW	436.65
InChIKey	AQBRAXVKMMUSPP-QGWTUIALNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	21
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	5.25
logP	6.0587
PSA	63.6
MR	131.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.56345
PM7_Total_Energy_ev	-5176.46292
PM7_Electronic_Energy_ev	-52399.54167
PM7_Dipole_Debye	8.16453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.801
PM7_LUMO_Energy_ev	-3.912
PM7_COSMO_Area_square_ang	463.25
PM7_COSMO_Volue_cubic_ang	641.23
PM7_Electron_Affinity_ev	3.912
PM7_Ionization_Energy_ev	11.801
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-7.8565
PM7_Electronigativity_ev	7.8565
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	7.82413388895931
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(10~{E},13~{E},16~{E})-nonadeca-10,13,16-trienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CC=CCC
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C26H45NO4/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/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/p+1/fC26H46NO4/h28H/q+1
InChI_3D	1S/C26H45NO4/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/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/p+1/b7-6+,10-9+,13-12+/t24-/m1/s1
AuxInfo	1/1/N:9,10,11,12,15,5,3,13,1,2,14,4,6,16,19,21,23,24,22,20,18,17,25,26,7,8,27,28,30,29,31/E:(2,3,4)(28,29)/F:9,10,11,12,15,5,3,13,1,2,14,4,6,16,19,21,23,24,22,20,18,17,25,26,7,8,27,30,28,29,31/E:(2,3,4)/CRV:27+1,29-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s16;s18;s19;s20;s21;s22s23;;s17s25;s10s11s12s25;d7;d8;s7;s8s26;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;-1,1.7321,0;-.866,-2.2321,0;-.5,2.5981,0;-1.7321,-1.7321,0;-12.1244,-8.732,0;-9.5263,-6.232,0;-1.5,4.3301,0;-8.8923,-10.3301,0;-10.2583,-9.9641,0;-8.5263,-8.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2.5981,-2.2321,0;-11.2583,-8.232,0;-8.6603,-5.732,0;-3.4641,-2.7321,0;-7.7942,-5.232,0;-4.3301,-3.2321,0;-6.9282,-4.732,0;-5.1962,-3.7321,0;-6.0622,-4.232,0;-9.8923,-8.5981,0;-10.3923,-7.732,0;-9.3923,-9.4641,0;-12.9904,-8.232,0;-10.3923,-5.732,0;-12.1244,-9.732,0;-9.5263,-7.232,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;-.866,-2.7321,0;0,2.5981,0;-1.7321,-1.2321,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-8.4593,-10.0801,0;-9.3253,-10.5801,0;-8.6423,-10.7631,0;-10.0083,-10.3971,0;-10.5083,-9.5311,0;-10.6913,-10.2141,0;-8.2763,-9.3971,0;-8.7763,-8.5311,0;-8.0933,-8.7141,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-2.3481,-2.6651,0;-2.8481,-1.799,0;-11.5083,-7.799,0;-11.0083,-8.6651,0;-8.9103,-5.299,0;-8.4103,-6.1651,0;-3.2141,-3.1651,0;-3.7141,-2.299,0;-8.0442,-4.799,0;-7.5442,-5.6651,0;-4.0801,-3.6651,0;-4.5801,-2.799,0;-7.1782,-4.299,0;-6.6782,-5.1651,0;-4.9462,-4.1651,0;-5.4462,-3.299,0;-6.3122,-3.799,0;-5.8122,-4.6651,0;-9.4593,-8.3481,0;-10.3253,-8.8481,0;-10.6423,-7.299,0;-12.5574,-9.982,0;
Duplicates	ChEBI190601_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190601_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190601_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190601_s0.sdf