CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190649_s0_p7 (104581)

Formula C₂₉H₄₃NO₄

MW 469.66

InChIKey XAXBDGOKHNNJJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 20

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.27

logP 6.333

PSA 63.6

MR 143.63

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.42408

PM7_Total_Energy_ev -5506.6321

PM7_Electronic_Energy_ev -50933.7256

PM7_Dipole_Debye 18.63069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.559

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 547.81

PM7_COSMO_Volue_cubic_ang 665.12

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 7.559

PM7_Energy_Gap_ev 5.954

PM7_Global_Hardness_ev 2.977

PM7_Global_Softness_ev 0.3359086328518643

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.74425

PM7_Electrophilicity_ev 3.526154517971112

OPENEYE_Name (3~{R})-3-[(7~{E},9~{E},11~{E},13~{E},15~{Z},17~{E},19~{E})-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-4-(trimethylammonio)butanoate

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

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

InChI 1/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-19,27H,5,20-26H2,1-4H3

InChI_3D 1S/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-19,27H,5,20-26H2,1-4H3/p+1/b7-6+,9-8+,11-10-,13-12+,15-14+,17-16+,19-18+/t27-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,13,11,9,7,5,3,1,2,4,6,8,10,12,14,22,25,27,26,24,23,28,29,15,16,30,31,33,32,34/E:(2,3,4)(31,32)/CRV:30+1,32-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;s5;s6;w7;w8;s9;s10;w11;w12;;;;;;;s13s17;s14;s15;s16;s22;s24;s25s26;;s23s28;s18s19s20s28;d15;d16;s15;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2,1.7321,0;-1.5,-2.5981,0;-3,1.7321,0;-2,-3.4641,0;-3.5,2.5981,0;-3,-3.4641,0;-4.5,2.5981,0;-3.5,-4.3301,0;-9.366,-8.8301,0;-8.5,-5.3301,0;-5.5,4.3301,0;-12.366,-6.8301,0;-11.366,-7.8301,0;-11.366,-5.8301,0;-5,3.4641,0;-4.5,-4.3301,0;-9.366,-7.8301,0;-8.5,-4.3301,0;-5.5,-4.3301,0;-7.5,-4.3301,0;-6.5,-4.3301,0;-10.366,-6.8301,0;-9.366,-6.8301,0;-11.366,-6.8301,0;-8.5,-9.3301,0;-7.634,-5.8301,0;-10.2321,-9.3301,0;-9.366,-5.8301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-.25,-3.0311,0;-1.75,2.1651,0;-1.75,-2.1651,0;-3.25,1.299,0;-1.75,-3.8971,0;-3.25,3.0311,0;-3.25,-3.0311,0;-4.75,2.1651,0;-3.25,-4.7631,0;-5.067,4.5801,0;-5.933,4.0801,0;-5.75,4.7631,0;-12.366,-7.3301,0;-12.366,-6.3301,0;-12.866,-6.8301,0;-11.866,-7.8301,0;-10.866,-7.8301,0;-11.366,-8.3301,0;-10.866,-5.8301,0;-11.866,-5.8301,0;-11.366,-5.3301,0;-4.567,3.7141,0;-5.433,3.2141,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-8.866,-7.8301,0;-9.866,-7.8301,0;-8.5,-3.8301,0;-9,-4.3301,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-10.366,-6.3301,0;-10.366,-7.3301,0;-8.866,-6.8301,0;

Duplicates ChEBI190649_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190649_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190649_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190649_s0_p7.sdf

Formula	C₂₉H₄₃NO₄
MW	469.66
InChIKey	XAXBDGOKHNNJJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	20
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.27
logP	6.333
PSA	63.6
MR	143.63
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.42408
PM7_Total_Energy_ev	-5506.6321
PM7_Electronic_Energy_ev	-50933.7256
PM7_Dipole_Debye	18.63069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.559
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	547.81
PM7_COSMO_Volue_cubic_ang	665.12
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	7.559
PM7_Energy_Gap_ev	5.954
PM7_Global_Hardness_ev	2.977
PM7_Global_Softness_ev	0.3359086328518643
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.74425
PM7_Electrophilicity_ev	3.526154517971112
OPENEYE_Name	(3~{R})-3-[(7~{E},9~{E},11~{E},13~{E},15~{Z},17~{E},19~{E})-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=CC=CC=CC=CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C=CC=CC=CCC
Canonical_SMILES	CC/C=C/C=C/C=CC=CC=CC=CC=CCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-19,27H,5,20-26H2,1-4H3
InChI_3D	1S/C29H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-19,27H,5,20-26H2,1-4H3/p+1/b7-6+,9-8+,11-10-,13-12+,15-14+,17-16+,19-18+/t27-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,13,11,9,7,5,3,1,2,4,6,8,10,12,14,22,25,27,26,24,23,28,29,15,16,30,31,33,32,34/E:(2,3,4)(31,32)/CRV:30+1,32-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;s5;s6;w7;w8;s9;s10;w11;w12;;;;;;;s13s17;s14;s15;s16;s22;s24;s25s26;;s23s28;s18s19s20s28;d15;d16;s15;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2,1.7321,0;-1.5,-2.5981,0;-3,1.7321,0;-2,-3.4641,0;-3.5,2.5981,0;-3,-3.4641,0;-4.5,2.5981,0;-3.5,-4.3301,0;-9.366,-8.8301,0;-8.5,-5.3301,0;-5.5,4.3301,0;-12.366,-6.8301,0;-11.366,-7.8301,0;-11.366,-5.8301,0;-5,3.4641,0;-4.5,-4.3301,0;-9.366,-7.8301,0;-8.5,-4.3301,0;-5.5,-4.3301,0;-7.5,-4.3301,0;-6.5,-4.3301,0;-10.366,-6.8301,0;-9.366,-6.8301,0;-11.366,-6.8301,0;-8.5,-9.3301,0;-7.634,-5.8301,0;-10.2321,-9.3301,0;-9.366,-5.8301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-.25,-3.0311,0;-1.75,2.1651,0;-1.75,-2.1651,0;-3.25,1.299,0;-1.75,-3.8971,0;-3.25,3.0311,0;-3.25,-3.0311,0;-4.75,2.1651,0;-3.25,-4.7631,0;-5.067,4.5801,0;-5.933,4.0801,0;-5.75,4.7631,0;-12.366,-7.3301,0;-12.366,-6.3301,0;-12.866,-6.8301,0;-11.866,-7.8301,0;-10.866,-7.8301,0;-11.366,-8.3301,0;-10.866,-5.8301,0;-11.866,-5.8301,0;-11.366,-5.3301,0;-4.567,3.7141,0;-5.433,3.2141,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-8.866,-7.8301,0;-9.866,-7.8301,0;-8.5,-3.8301,0;-9,-4.3301,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-10.366,-6.3301,0;-10.366,-7.3301,0;-8.866,-6.8301,0;
Duplicates	ChEBI190649_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190649_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190649_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190649_s0_p7.sdf