CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183220_s0 (98082)

Formula C₄₈H₈₃NO₇

MW 786.19

InChIKey HIGUSNHSANAHGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.99

logP 12.0482

PSA 99.13

MR 238.281

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.29598

PM7_Total_Energy_ev -9269.43659

PM7_Electronic_Energy_ev -132645.6608

PM7_Dipole_Debye 13.56196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 747.24

PM7_COSMO_Volue_cubic_ang 1183.09

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 2.500285402770652

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[(10~{Z},13~{Z},16~{Z},19~{Z})-docosa-10,13,16,19-tetraenoyl]oxy-3-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]methyl]-3-(trimethylammonio)propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COCC(C(=O)[O-])C[N+](C)(C)C

Canonical_SMILES CCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC/C=CC/C=CC/C=CC/C=CCC)COC[C@H](C(=O)O)C[N+](C)(C)C

InChI 1/C48H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-47(51)56-45(42-54-41-44(48(52)53)40-49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,44-45H,6-7,9,11-13,15,18,22,25-43H2,1-5H3

InChI_3D 1S/C48H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-47(51)56-45(42-54-41-44(48(52)53)40-49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,44-45H,6-7,9,11-13,15,18,22,25-43H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-/t44-,45+/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,22,28,7,34,5,36,20,30,3,24,1,9,19,10,2,4,21,6,8,23,25,29,31,35,37,40,41,42,38,39,32,33,26,27,43,44,46,45,47,48,12,13,11,49,52,53,50,51,56,54,55/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s12;s13;s15;s23;s24;s25;s26;s27;s28;s29;s30s34;s31;s32;s33;s35;s37s38;s39s40;;;;;s11s43s44;s45s46;s16s17s18s43;s11;d11;d12;d13;s12s45;s13s48;s44s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;9.5,-4.9378,0;10.366,-4.4378,0;8.5,10.0622,0;10.366,3.5622,0;8,5.1961,0;-2,-3.4641,0;9.5,-10.9378,0;9.5,13.0622,0;10.5,12.0622,0;8.5,12.0622,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;9.5,-5.9378,0;10.366,-3.4378,0;10.366,2.5622,0;7,5.1961,0;9.5,-9.9378,0;1,5.1962,0;9.5,-6.9378,0;10.366,-2.4378,0;10.366,1.5622,0;6,5.1961,0;9.5,-8.9378,0;2,5.1962,0;9.5,-7.9378,0;10.366,-1.4378,0;10.366,.5622,0;5,5.1962,0;3,5.1962,0;10.366,-.4378,0;4,5.1962,0;9.5,11.0622,0;9.5,9.0622,0;9.5,5.0622,0;9.5,7.0622,0;9.5,10.0622,0;9.5,6.0622,0;9.5,12.0622,0;8,9.1961,0;8,10.9282,0;11.2321,4.0622,0;8.5,4.3301,0;9.5,4.0622,0;8.5,6.0622,0;9.5,8.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;9.067,-4.6878,0;10.799,-4.6878,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10,-10.9378,0;9,-10.9378,0;9.5,-11.4378,0;9,13.0622,0;10,13.0622,0;9.5,13.5622,0;10.5,12.5622,0;10.5,11.5622,0;11,12.0622,0;8.5,11.5622,0;8.5,12.5622,0;8,12.0622,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,5.6962,0;0,4.6962,0;10,-5.9378,0;9,-5.9378,0;9.866,-3.4378,0;10.866,-3.4378,0;10.866,2.5622,0;9.866,2.5622,0;7,4.6961,0;7,5.6961,0;9,-9.9378,0;10,-9.9378,0;1,5.6962,0;1,4.6962,0;10,-6.9378,0;9,-6.9378,0;9.866,-2.4378,0;10.866,-2.4378,0;10.866,1.5622,0;9.866,1.5622,0;6,4.6961,0;6,5.6961,0;9,-8.9378,0;10,-8.9378,0;2,5.6962,0;2,4.6962,0;10,-7.9378,0;9,-7.9378,0;9.866,-1.4378,0;10.866,-1.4378,0;10.866,.5622,0;9.866,.5622,0;5,4.6962,0;5,5.6962,0;3,5.6962,0;3,4.6962,0;9.866,-.4378,0;10.866,-.4378,0;4,4.6962,0;4,5.6962,0;9,11.0622,0;10,11.0622,0;10,9.0622,0;9,9.0622,0;10,5.0622,0;9,5.0622,0;9,7.0622,0;10,7.0622,0;10,10.0622,0;10,6.0622,0;

Duplicates ChEBI183220_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183220_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183220_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183220_s0.sdf

Formula	C₄₈H₈₃NO₇
MW	786.19
InChIKey	HIGUSNHSANAHGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.99
logP	12.0482
PSA	99.13
MR	238.281
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.29598
PM7_Total_Energy_ev	-9269.43659
PM7_Electronic_Energy_ev	-132645.6608
PM7_Dipole_Debye	13.56196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	747.24
PM7_COSMO_Volue_cubic_ang	1183.09
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	2.500285402770652
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[(10~{Z},13~{Z},16~{Z},19~{Z})-docosa-10,13,16,19-tetraenoyl]oxy-3-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]methyl]-3-(trimethylammonio)propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COCC(C(=O)[O-])C[N+](C)(C)C
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC/C=CC/C=CC/C=CC/C=CCC)COC[C@H](C(=O)O)C[N+](C)(C)C
InChI	1/C48H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-47(51)56-45(42-54-41-44(48(52)53)40-49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,44-45H,6-7,9,11-13,15,18,22,25-43H2,1-5H3
InChI_3D	1S/C48H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-47(51)56-45(42-54-41-44(48(52)53)40-49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,44-45H,6-7,9,11-13,15,18,22,25-43H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-/t44-,45+/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,22,28,7,34,5,36,20,30,3,24,1,9,19,10,2,4,21,6,8,23,25,29,31,35,37,40,41,42,38,39,32,33,26,27,43,44,46,45,47,48,12,13,11,49,52,53,50,51,56,54,55/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s12;s13;s15;s23;s24;s25;s26;s27;s28;s29;s30s34;s31;s32;s33;s35;s37s38;s39s40;;;;;s11s43s44;s45s46;s16s17s18s43;s11;d11;d12;d13;s12s45;s13s48;s44s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;9.5,-4.9378,0;10.366,-4.4378,0;8.5,10.0622,0;10.366,3.5622,0;8,5.1961,0;-2,-3.4641,0;9.5,-10.9378,0;9.5,13.0622,0;10.5,12.0622,0;8.5,12.0622,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;9.5,-5.9378,0;10.366,-3.4378,0;10.366,2.5622,0;7,5.1961,0;9.5,-9.9378,0;1,5.1962,0;9.5,-6.9378,0;10.366,-2.4378,0;10.366,1.5622,0;6,5.1961,0;9.5,-8.9378,0;2,5.1962,0;9.5,-7.9378,0;10.366,-1.4378,0;10.366,.5622,0;5,5.1962,0;3,5.1962,0;10.366,-.4378,0;4,5.1962,0;9.5,11.0622,0;9.5,9.0622,0;9.5,5.0622,0;9.5,7.0622,0;9.5,10.0622,0;9.5,6.0622,0;9.5,12.0622,0;8,9.1961,0;8,10.9282,0;11.2321,4.0622,0;8.5,4.3301,0;9.5,4.0622,0;8.5,6.0622,0;9.5,8.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;9.067,-4.6878,0;10.799,-4.6878,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10,-10.9378,0;9,-10.9378,0;9.5,-11.4378,0;9,13.0622,0;10,13.0622,0;9.5,13.5622,0;10.5,12.5622,0;10.5,11.5622,0;11,12.0622,0;8.5,11.5622,0;8.5,12.5622,0;8,12.0622,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,5.6962,0;0,4.6962,0;10,-5.9378,0;9,-5.9378,0;9.866,-3.4378,0;10.866,-3.4378,0;10.866,2.5622,0;9.866,2.5622,0;7,4.6961,0;7,5.6961,0;9,-9.9378,0;10,-9.9378,0;1,5.6962,0;1,4.6962,0;10,-6.9378,0;9,-6.9378,0;9.866,-2.4378,0;10.866,-2.4378,0;10.866,1.5622,0;9.866,1.5622,0;6,4.6961,0;6,5.6961,0;9,-8.9378,0;10,-8.9378,0;2,5.6962,0;2,4.6962,0;10,-7.9378,0;9,-7.9378,0;9.866,-1.4378,0;10.866,-1.4378,0;10.866,.5622,0;9.866,.5622,0;5,4.6962,0;5,5.6962,0;3,5.6962,0;3,4.6962,0;9.866,-.4378,0;10.866,-.4378,0;4,4.6962,0;4,5.6962,0;9,11.0622,0;10,11.0622,0;10,9.0622,0;9,9.0622,0;10,5.0622,0;9,5.0622,0;9,7.0622,0;10,7.0622,0;10,10.0622,0;10,6.0622,0;
Duplicates	ChEBI183220_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183220_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183220_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183220_s0.sdf