CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190535_s0 (104487)

Formula C₂₉H₄₈NO₄

MW 474.7

InChIKey MJPIXACTUMSGGI-PNJSVXCBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 22

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 6.781

PSA 63.6

MR 144.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.63696

PM7_Total_Energy_ev -5570.7599

PM7_Electronic_Energy_ev -60463.05059

PM7_Dipole_Debye 18.5158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.186

PM7_LUMO_Energy_ev -3.943

PM7_COSMO_Area_square_ang 472.45

PM7_COSMO_Volue_cubic_ang 709.33

PM7_Electron_Affinity_ev 3.943

PM7_Ionization_Energy_ev 11.186

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -7.5645

PM7_Electronigativity_ev 7.5645

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 7.900270640618528

OPENEYE_Name [(2~{R})-3-carboxy-2-[(7~{E},10~{E},13~{E},16~{E},19~{E})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C29H47NO4/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/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/p+1/fC29H48NO4/h31H/q+1

InChI_3D 1S/C29H47NO4/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/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+/t27-/m1/s1

AuxInfo 1/1/N:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,27,26,24,23,28,29,11,12,30,31,33,32,34/E:(2,3,4)(31,32)/F:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,27,26,24,23,28,29,11,12,30,33,31,32,34/E:(2,3,4)/CRV:30+1,32-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s22;s24;s25s26;;s23s28;s14s15s16s28;d11;d12;s11;s12s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;-9,-6.9282,0;-5.5,-6.0622,0;-2,6.9282,0;-7,-9.9282,0;-8,-8.9282,0;-6,-8.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;-.5,-6.0622,0;-8,-6.9282,0;-4.5,-6.0622,0;-1.5,-6.0622,0;-3.5,-6.0622,0;-2.5,-6.0622,0;-7,-7.9282,0;-7,-6.9282,0;-7,-8.9282,0;-9.5,-6.0622,0;-6,-5.1962,0;-9.5,-7.7942,0;-6,-6.9282,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;.75,-6.4952,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-6.5,-9.9282,0;-7.5,-9.9282,0;-7,-10.4282,0;-8,-9.4282,0;-8,-8.4282,0;-8.5,-8.9282,0;-6,-8.4282,0;-6,-9.4282,0;-5.5,-8.9282,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-.5,-5.5622,0;-.5,-6.5622,0;-8,-6.4282,0;-8,-7.4282,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-1.5,-5.5622,0;-1.5,-6.5622,0;-3.5,-6.5622,0;-3.5,-5.5622,0;-2.5,-5.5622,0;-2.5,-6.5622,0;-6.5,-7.9282,0;-7.5,-7.9282,0;-7,-6.4282,0;-10,-7.7942,0;

Duplicates ChEBI190535_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190535_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190535_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190535_s0.sdf

Formula	C₂₉H₄₈NO₄
MW	474.7
InChIKey	MJPIXACTUMSGGI-PNJSVXCBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	22
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	6.781
PSA	63.6
MR	144.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.63696
PM7_Total_Energy_ev	-5570.7599
PM7_Electronic_Energy_ev	-60463.05059
PM7_Dipole_Debye	18.5158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.186
PM7_LUMO_Energy_ev	-3.943
PM7_COSMO_Area_square_ang	472.45
PM7_COSMO_Volue_cubic_ang	709.33
PM7_Electron_Affinity_ev	3.943
PM7_Ionization_Energy_ev	11.186
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-7.5645
PM7_Electronigativity_ev	7.5645
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	7.900270640618528
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(7~{E},10~{E},13~{E},16~{E},19~{E})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CC=CCC=CCC
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C29H47NO4/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/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/p+1/fC29H48NO4/h31H/q+1
InChI_3D	1S/C29H47NO4/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/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+/t27-/m1/s1
AuxInfo	1/1/N:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,27,26,24,23,28,29,11,12,30,31,33,32,34/E:(2,3,4)(31,32)/F:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,27,26,24,23,28,29,11,12,30,33,31,32,34/E:(2,3,4)/CRV:30+1,32-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s22;s24;s25s26;;s23s28;s14s15s16s28;d11;d12;s11;s12s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;-9,-6.9282,0;-5.5,-6.0622,0;-2,6.9282,0;-7,-9.9282,0;-8,-8.9282,0;-6,-8.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;-.5,-6.0622,0;-8,-6.9282,0;-4.5,-6.0622,0;-1.5,-6.0622,0;-3.5,-6.0622,0;-2.5,-6.0622,0;-7,-7.9282,0;-7,-6.9282,0;-7,-8.9282,0;-9.5,-6.0622,0;-6,-5.1962,0;-9.5,-7.7942,0;-6,-6.9282,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;.75,-6.4952,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-6.5,-9.9282,0;-7.5,-9.9282,0;-7,-10.4282,0;-8,-9.4282,0;-8,-8.4282,0;-8.5,-8.9282,0;-6,-8.4282,0;-6,-9.4282,0;-5.5,-8.9282,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-.5,-5.5622,0;-.5,-6.5622,0;-8,-6.4282,0;-8,-7.4282,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-1.5,-5.5622,0;-1.5,-6.5622,0;-3.5,-6.5622,0;-3.5,-5.5622,0;-2.5,-5.5622,0;-2.5,-6.5622,0;-6.5,-7.9282,0;-7.5,-7.9282,0;-7,-6.4282,0;-10,-7.7942,0;
Duplicates	ChEBI190535_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190535_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190535_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190535_s0.sdf