CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178069_s0 (94237)

Formula C₂₁H₃₉NO₄

MW 369.54

InChIKey UXKFXBZBMICOJF-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 18

Unbranched_Chain 13

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 0

XLogP3 0

XLogP 4.11

logP 3.9446

PSA 74.6

MR 108.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.40669

PM7_Total_Energy_ev -4472.50164

PM7_Electronic_Energy_ev -40513.97451

PM7_Dipole_Debye 21.42112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 405.48

PM7_COSMO_Volue_cubic_ang 525.85

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 3.2379067185697807

OPENEYE_Name (~{Z},3~{S})-3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]heptadec-12-enoate

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

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

InChI 1/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h8-9,26H,5-7,10-18H2,1-4H3

InChI_3D 1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h8-9,26H,5-7,10-18H2,1-4H3/p+1/b9-8-/t21-/m0/s1

AuxInfo 1/0/N:5,6,7,8,13,14,9,1,2,10,15,17,19,18,16,11,12,20,3,4,21,22,24,23,25,26/E:(2,3,4)(24,25)/CRV:22+1,24-1/rA:65cCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9s13;s10;s11;s15;s16;s17s18;;s3s12s20;s6s7s8s20;s4;d3;d4;s21;s1;s2;s5;s5;s5;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;s26;/rC:;-.5,-.866,0;3.5,-7.7942,0;4.5,-5.7942,0;-2,3.4641,0;4.5,-10.7942,0;5.5,-9.7942,0;3.5,-9.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;4.5,-6.7942,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;4.5,-8.7942,0;4.5,-7.7942,0;4.5,-9.7942,0;3.634,-5.2942,0;3,-8.6603,0;5.366,-5.2942,0;5.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;4,-10.7942,0;5,-10.7942,0;4.5,-11.2942,0;5.5,-10.2942,0;5.5,-9.2942,0;6,-9.7942,0;3.5,-9.2942,0;3.5,-10.2942,0;3,-9.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;5,-6.7942,0;4,-6.7942,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;4,-8.7942,0;5,-8.7942,0;5.75,-7.3612,0;

Duplicates ChEBI178069_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178069_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178069_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178069_s0.sdf

Formula	C₂₁H₃₉NO₄
MW	369.54
InChIKey	UXKFXBZBMICOJF-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	18
Unbranched_Chain	13
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	0
XLogP3	0
XLogP	4.11
logP	3.9446
PSA	74.6
MR	108.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.40669
PM7_Total_Energy_ev	-4472.50164
PM7_Electronic_Energy_ev	-40513.97451
PM7_Dipole_Debye	21.42112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	405.48
PM7_COSMO_Volue_cubic_ang	525.85
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	3.2379067185697807
OPENEYE_Name	(~{Z},3~{S})-3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]heptadec-12-enoate
SMILES	C(=CCCCCCCCC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)[C@@](C[N+](C)(C)C)(CC(=O)O)O
InChI	1/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h8-9,26H,5-7,10-18H2,1-4H3
InChI_3D	1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h8-9,26H,5-7,10-18H2,1-4H3/p+1/b9-8-/t21-/m0/s1
AuxInfo	1/0/N:5,6,7,8,13,14,9,1,2,10,15,17,19,18,16,11,12,20,3,4,21,22,24,23,25,26/E:(2,3,4)(24,25)/CRV:22+1,24-1/rA:65cCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9s13;s10;s11;s15;s16;s17s18;;s3s12s20;s6s7s8s20;s4;d3;d4;s21;s1;s2;s5;s5;s5;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;s26;/rC:;-.5,-.866,0;3.5,-7.7942,0;4.5,-5.7942,0;-2,3.4641,0;4.5,-10.7942,0;5.5,-9.7942,0;3.5,-9.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;4.5,-6.7942,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;4.5,-8.7942,0;4.5,-7.7942,0;4.5,-9.7942,0;3.634,-5.2942,0;3,-8.6603,0;5.366,-5.2942,0;5.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;4,-10.7942,0;5,-10.7942,0;4.5,-11.2942,0;5.5,-10.2942,0;5.5,-9.2942,0;6,-9.7942,0;3.5,-9.2942,0;3.5,-10.2942,0;3,-9.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;5,-6.7942,0;4,-6.7942,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;4,-8.7942,0;5,-8.7942,0;5.75,-7.3612,0;
Duplicates	ChEBI178069_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178069_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178069_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178069_s0.sdf