CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181083_s0 (96777)

Formula C₂₇H₄₅NO₄

MW 447.66

InChIKey SEXHTZQULWPHBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.6132

PSA 74.6

MR 135.553

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.20389

PM7_Total_Energy_ev -5289.37135

PM7_Electronic_Energy_ev -55170.03352

PM7_Dipole_Debye 20.9962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 453.3

PM7_COSMO_Volue_cubic_ang 647.17

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 2.9572400762260895

OPENEYE_Name (3~{R},8~{E},11~{E},14~{E},17~{E})-3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]tricosa-8,11,14,17-tetraenoate

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

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

InChI 1/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(29)27(32,23-26(30)31)24-28(2,3)4/h9-10,12-13,15-16,18-19,32H,5-8,11,14,17,20-24H2,1-4H3

InChI_3D 1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(29)27(32,23-26(30)31)24-28(2,3)4/h9-10,12-13,15-16,18-19,32H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+/t27-/m1/s1

AuxInfo 1/0/N:11,12,13,14,22,25,24,19,8,6,17,4,2,15,1,3,16,5,7,18,23,20,21,26,9,10,27,28,30,29,31,32/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s18s20;s19;s22s24;;s9s21s26;s12s13s14s26;s10;d9;d10;s27;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s32;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.866,-2.2321,0;1.5,2.5981,0;-.866,-3.2321,0;2,3.4641,0;-4.3301,-5.2321,0;-2.3301,-6.2321,0;7,3.4641,0;-7.3301,-6.232,0;-6.3301,-5.232,0;-6.3301,-7.232,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1.7321,-3.7321,0;3,3.4641,0;-3.4641,-4.7321,0;-3.3301,-6.2321,0;6,3.4641,0;-2.5981,-4.2321,0;4,3.4641,0;5,3.4641,0;-5.3301,-6.2321,0;-4.3301,-6.2321,0;-6.3301,-6.232,0;-1.8301,-5.366,0;-5.1962,-4.7321,0;-1.8301,-7.0981,0;-4.3301,-7.2321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-1.299,-1.9821,0;1.75,2.1651,0;-.433,-3.4821,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-7.3301,-6.732,0;-7.3301,-5.732,0;-7.8301,-6.232,0;-6.8301,-5.232,0;-5.8301,-5.232,0;-6.3301,-4.732,0;-5.8301,-7.232,0;-6.8301,-7.232,0;-6.3301,-7.732,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-1.4821,-4.1651,0;-1.9821,-3.299,0;3,2.9641,0;3,3.9641,0;-3.7141,-4.299,0;-3.2141,-5.1651,0;-3.3301,-6.7321,0;-3.3301,-5.7321,0;6,3.9641,0;6,2.9641,0;-2.3481,-4.6651,0;-2.8481,-3.799,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-5.3301,-6.7321,0;-5.3301,-5.7321,0;-3.8971,-7.4821,0;

Duplicates ChEBI181083_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181083_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181083_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181083_s0.sdf

Formula	C₂₇H₄₅NO₄
MW	447.66
InChIKey	SEXHTZQULWPHBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.6132
PSA	74.6
MR	135.553
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.20389
PM7_Total_Energy_ev	-5289.37135
PM7_Electronic_Energy_ev	-55170.03352
PM7_Dipole_Debye	20.9962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	453.3
PM7_COSMO_Volue_cubic_ang	647.17
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	2.9572400762260895
OPENEYE_Name	(3~{R},8~{E},11~{E},14~{E},17~{E})-3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]tricosa-8,11,14,17-tetraenoate
SMILES	C(=CCC=CCCCC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)[C@](C[N+](C)(C)C)(CC(=O)O)O
InChI	1/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(29)27(32,23-26(30)31)24-28(2,3)4/h9-10,12-13,15-16,18-19,32H,5-8,11,14,17,20-24H2,1-4H3
InChI_3D	1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(29)27(32,23-26(30)31)24-28(2,3)4/h9-10,12-13,15-16,18-19,32H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+/t27-/m1/s1
AuxInfo	1/0/N:11,12,13,14,22,25,24,19,8,6,17,4,2,15,1,3,16,5,7,18,23,20,21,26,9,10,27,28,30,29,31,32/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s18s20;s19;s22s24;;s9s21s26;s12s13s14s26;s10;d9;d10;s27;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s32;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.866,-2.2321,0;1.5,2.5981,0;-.866,-3.2321,0;2,3.4641,0;-4.3301,-5.2321,0;-2.3301,-6.2321,0;7,3.4641,0;-7.3301,-6.232,0;-6.3301,-5.232,0;-6.3301,-7.232,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1.7321,-3.7321,0;3,3.4641,0;-3.4641,-4.7321,0;-3.3301,-6.2321,0;6,3.4641,0;-2.5981,-4.2321,0;4,3.4641,0;5,3.4641,0;-5.3301,-6.2321,0;-4.3301,-6.2321,0;-6.3301,-6.232,0;-1.8301,-5.366,0;-5.1962,-4.7321,0;-1.8301,-7.0981,0;-4.3301,-7.2321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-1.299,-1.9821,0;1.75,2.1651,0;-.433,-3.4821,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-7.3301,-6.732,0;-7.3301,-5.732,0;-7.8301,-6.232,0;-6.8301,-5.232,0;-5.8301,-5.232,0;-6.3301,-4.732,0;-5.8301,-7.232,0;-6.8301,-7.232,0;-6.3301,-7.732,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-1.4821,-4.1651,0;-1.9821,-3.299,0;3,2.9641,0;3,3.9641,0;-3.7141,-4.299,0;-3.2141,-5.1651,0;-3.3301,-6.7321,0;-3.3301,-5.7321,0;6,3.9641,0;6,2.9641,0;-2.3481,-4.6651,0;-2.8481,-3.799,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-5.3301,-6.7321,0;-5.3301,-5.7321,0;-3.8971,-7.4821,0;
Duplicates	ChEBI181083_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181083_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181083_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181083_s0.sdf