CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178067_s0 (94235)

Formula C₂₇H₅₁NO₄

MW 453.7

InChIKey KFMWEXOSEGPNKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 24

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 7.89

logP 6.2852

PSA 74.6

MR 136.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.95995

PM7_Total_Energy_ev -5372.42135

PM7_Electronic_Energy_ev -51795.21145

PM7_Dipole_Debye 16.50095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 539.29

PM7_COSMO_Volue_cubic_ang 655.75

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 2.891448351648352

OPENEYE_Name (~{E},3~{R})-3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]tricos-5-enoate

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

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

InChI 1/C27H51NO4/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/h21-22,32H,5-20,23-24H2,1-4H3

InChI_3D 1S/C27H51NO4/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/h21-22,32H,5-20,23-24H2,1-4H3/p+1/b22-21+/t27-/m1/s1

AuxInfo 1/0/N:5,6,7,8,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,9,2,1,10,26,3,4,27,28,30,29,31,32/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;;s2;s4;s5;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s3s10s26;s6s7s8s26;s4;d3;d4;s27;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:;-.5,-.866,0;-.5,.866,0;1.7321,.7321,0;-17.5,-.866,0;1.5,4.3301,0;1.866,2.9641,0;.134,3.9641,0;-1.5,-.866,0;.866,1.2321,0;-16.5,-.866,0;-2.5,-.866,0;-15.5,-.866,0;-3.5,-.866,0;-14.5,-.866,0;-4.5,-.866,0;-13.5,-.866,0;-5.5,-.866,0;-12.5,-.866,0;-6.5,-.866,0;-11.5,-.866,0;-7.5,-.866,0;-10.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.7321,-.2679,0;-1.5,.866,0;2.5981,1.232,0;-.866,2.2321,0;.5,0,0;-.25,-1.299,0;-17.5,-.366,0;-17.5,-1.366,0;-18,-.866,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;2.116,3.3971,0;1.616,2.5311,0;2.299,2.7141,0;-.116,3.5311,0;.384,4.3971,0;-.299,4.2141,0;-1.5,-.366,0;-1.5,-1.366,0;1.116,1.6651,0;.616,.799,0;-16.5,-1.366,0;-16.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-15.5,-1.366,0;-15.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-14.5,-1.366,0;-14.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-8.5,-.366,0;-8.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;.933,2.3481,0;.067,2.8481,0;-1.299,1.9821,0;

Duplicates ChEBI178067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178067_s0.sdf

Formula	C₂₇H₅₁NO₄
MW	453.7
InChIKey	KFMWEXOSEGPNKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	24
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	7.89
logP	6.2852
PSA	74.6
MR	136.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.95995
PM7_Total_Energy_ev	-5372.42135
PM7_Electronic_Energy_ev	-51795.21145
PM7_Dipole_Debye	16.50095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	539.29
PM7_COSMO_Volue_cubic_ang	655.75
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	2.891448351648352
OPENEYE_Name	(~{E},3~{R})-3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]tricos-5-enoate
SMILES	C(=CCCCCCCCCCCCCCCCCC)C(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCC/C=C/C(=O)[C@](C[N+](C)(C)C)(CC(=O)O)O
InChI	1/C27H51NO4/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/h21-22,32H,5-20,23-24H2,1-4H3
InChI_3D	1S/C27H51NO4/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/h21-22,32H,5-20,23-24H2,1-4H3/p+1/b22-21+/t27-/m1/s1
AuxInfo	1/0/N:5,6,7,8,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,9,2,1,10,26,3,4,27,28,30,29,31,32/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;;s2;s4;s5;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s3s10s26;s6s7s8s26;s4;d3;d4;s27;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:;-.5,-.866,0;-.5,.866,0;1.7321,.7321,0;-17.5,-.866,0;1.5,4.3301,0;1.866,2.9641,0;.134,3.9641,0;-1.5,-.866,0;.866,1.2321,0;-16.5,-.866,0;-2.5,-.866,0;-15.5,-.866,0;-3.5,-.866,0;-14.5,-.866,0;-4.5,-.866,0;-13.5,-.866,0;-5.5,-.866,0;-12.5,-.866,0;-6.5,-.866,0;-11.5,-.866,0;-7.5,-.866,0;-10.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.7321,-.2679,0;-1.5,.866,0;2.5981,1.232,0;-.866,2.2321,0;.5,0,0;-.25,-1.299,0;-17.5,-.366,0;-17.5,-1.366,0;-18,-.866,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;2.116,3.3971,0;1.616,2.5311,0;2.299,2.7141,0;-.116,3.5311,0;.384,4.3971,0;-.299,4.2141,0;-1.5,-.366,0;-1.5,-1.366,0;1.116,1.6651,0;.616,.799,0;-16.5,-1.366,0;-16.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-15.5,-1.366,0;-15.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-14.5,-1.366,0;-14.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-8.5,-.366,0;-8.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;.933,2.3481,0;.067,2.8481,0;-1.299,1.9821,0;
Duplicates	ChEBI178067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178067_s0.sdf