CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195564 (108598)

Formula C₂₁H₃₉NO₄

MW 369.54

InChIKey VEOYBEJCEMJLHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.514

PSA 77.76

MR 108.621

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.9333

PM7_Total_Energy_ev -4472.2141

PM7_Electronic_Energy_ev -35302.06063

PM7_Dipole_Debye 16.38573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.867

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 462.86

PM7_COSMO_Volue_cubic_ang 517.59

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 7.867

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 2.685147925841739

OPENEYE_Name (3~{S},4~{E},6~{E})-3,17-dihydroxy-3-[(trimethylammonio)methyl]heptadeca-4,6-dienoate

SMILES C(=CCCCCCCCCCCO)C=CC(CC(=O)[O-])(C[N+](C)(C)C)O

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

InChI 1/C21H39NO4/c1-22(2,3)19-21(26,18-20(24)25)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23/h10,12,14,16,23,26H,4-9,11,13,15,17-19H2,1-3H3

InChI_3D 1S/C21H39NO4/c1-22(2,3)19-21(26,18-20(24)25)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23/h10,12,14,16,23,26H,4-9,11,13,15,17-19H2,1-3H3/p+1/b12-10+,16-14+/t21-/m1/s1

AuxInfo 1/0/N:6,7,8,12,13,11,14,9,15,3,16,1,17,2,18,4,20,10,19,5,21,22,25,23,24,26/E:(1,2,3)(24,25)/CRV:22+1,24-1/rA:65cCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;s3;s5;s9;s11;s12;s13;s14;s15;s16;s17;;s18;s4s10s19;s6s7s8s19;s5;d5;s20;s21;s1;s2;s3;s4;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;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.7321,-.7321,0;.5981,-3.2321,0;.2321,-1.866,0;-.7679,-3.5981,0;0,1.7321,0;-2.866,-1.2321,0;.5,2.5981,0;1,3.4641,0;1.5,4.3301,0;2,5.1962,0;2.5,6.0622,0;3,6.9282,0;3.5,7.7942,0;4,8.6603,0;-1.134,-2.2321,0;4.5,9.5263,0;-2,-1.7321,0;-.2679,-2.7321,0;-3.7321,.2679,0;-4.5981,-1.2321,0;5,10.3923,0;-2.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.3481,-3.6651,0;.8481,-2.799,0;1.0311,-3.4821,0;-.201,-1.616,0;.6651,-2.116,0;.4821,-1.433,0;-.3349,-3.8481,0;-1.201,-3.3481,0;-1.0179,-4.0311,0;-.433,1.9821,0;.433,1.4821,0;-3.116,-1.6651,0;-2.616,-.799,0;.067,2.8481,0;.933,2.3481,0;.567,3.7141,0;1.433,3.2141,0;1.067,4.5801,0;1.933,4.0801,0;1.567,5.4462,0;2.433,4.9462,0;2.067,6.3122,0;2.933,5.8122,0;2.567,7.1782,0;3.433,6.6782,0;3.067,8.0442,0;3.933,7.5442,0;3.567,8.9103,0;4.433,8.4103,0;-1.384,-2.6651,0;-.884,-1.799,0;4.067,9.7763,0;4.933,9.2763,0;4.75,10.8253,0;-3,-2.5981,0;

Duplicates ChEBI195564

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195564.sdf

Formula	C₂₁H₃₉NO₄
MW	369.54
InChIKey	VEOYBEJCEMJLHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.514
PSA	77.76
MR	108.621
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.9333
PM7_Total_Energy_ev	-4472.2141
PM7_Electronic_Energy_ev	-35302.06063
PM7_Dipole_Debye	16.38573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.867
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	462.86
PM7_COSMO_Volue_cubic_ang	517.59
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	7.867
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	2.685147925841739
OPENEYE_Name	(3~{S},4~{E},6~{E})-3,17-dihydroxy-3-[(trimethylammonio)methyl]heptadeca-4,6-dienoate
SMILES	C(=CCCCCCCCCCCO)C=CC(CC(=O)[O-])(C[N+](C)(C)C)O
Canonical_SMILES	OCCCCCCCCCC/C=C/C=C/[C@](C[N+](C)(C)C)(CC(=O)O)O
InChI	1/C21H39NO4/c1-22(2,3)19-21(26,18-20(24)25)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23/h10,12,14,16,23,26H,4-9,11,13,15,17-19H2,1-3H3
InChI_3D	1S/C21H39NO4/c1-22(2,3)19-21(26,18-20(24)25)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23/h10,12,14,16,23,26H,4-9,11,13,15,17-19H2,1-3H3/p+1/b12-10+,16-14+/t21-/m1/s1
AuxInfo	1/0/N:6,7,8,12,13,11,14,9,15,3,16,1,17,2,18,4,20,10,19,5,21,22,25,23,24,26/E:(1,2,3)(24,25)/CRV:22+1,24-1/rA:65cCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;s3;s5;s9;s11;s12;s13;s14;s15;s16;s17;;s18;s4s10s19;s6s7s8s19;s5;d5;s20;s21;s1;s2;s3;s4;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;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.7321,-.7321,0;.5981,-3.2321,0;.2321,-1.866,0;-.7679,-3.5981,0;0,1.7321,0;-2.866,-1.2321,0;.5,2.5981,0;1,3.4641,0;1.5,4.3301,0;2,5.1962,0;2.5,6.0622,0;3,6.9282,0;3.5,7.7942,0;4,8.6603,0;-1.134,-2.2321,0;4.5,9.5263,0;-2,-1.7321,0;-.2679,-2.7321,0;-3.7321,.2679,0;-4.5981,-1.2321,0;5,10.3923,0;-2.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.3481,-3.6651,0;.8481,-2.799,0;1.0311,-3.4821,0;-.201,-1.616,0;.6651,-2.116,0;.4821,-1.433,0;-.3349,-3.8481,0;-1.201,-3.3481,0;-1.0179,-4.0311,0;-.433,1.9821,0;.433,1.4821,0;-3.116,-1.6651,0;-2.616,-.799,0;.067,2.8481,0;.933,2.3481,0;.567,3.7141,0;1.433,3.2141,0;1.067,4.5801,0;1.933,4.0801,0;1.567,5.4462,0;2.433,4.9462,0;2.067,6.3122,0;2.933,5.8122,0;2.567,7.1782,0;3.433,6.6782,0;3.067,8.0442,0;3.933,7.5442,0;3.567,8.9103,0;4.433,8.4103,0;-1.384,-2.6651,0;-.884,-1.799,0;4.067,9.7763,0;4.933,9.2763,0;4.75,10.8253,0;-3,-2.5981,0;
Duplicates	ChEBI195564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195564.sdf