CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191093_s0 (104953)

Formula C₄₈H₈₆NO₈P

MW 836.18

InChIKey SBFFLGNGOBXBJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 144

Rotat_Bonds 44

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.41

logP 12.4648

PSA 121.33

MR 247.908

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.36799

PM7_Total_Energy_ev -9782.54249

PM7_Electronic_Energy_ev -133126.34161

PM7_Dipole_Debye 21.56439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.651

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 805.14

PM7_COSMO_Volue_cubic_ang 1211.13

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 7.651

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 2.452113552068474

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},18~{E},20~{S})-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC=C[C@H](CC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3

InChI_3D 1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/p+1/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+/t46-,47-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,7,8,20,21,35,6,9,36,5,10,37,19,22,38,3,11,39,1,12,40,2,23,41,4,24,42,43,44,45,46,47,48,13,49,53,51,50,52,55,56,57,54,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;;;s3s5;s6s7;s8s9;s10s11;s12;s13s23;s14;s15;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s42;;;s4s26;s45s46;s16s17s18s42;;d13;;s47;s13s48;s43s45;s44;s46;s50d52s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s53;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,.866,0;-3,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,6.0622,0;-2,6.9282,0;-1,8.6603,0;-1.5,9.5263,0;-4.5,9.5263,0;-6,28.6603,0;-3,-3.4641,0;-6,.6603,0;-7,1.6603,0;-5,1.6603,0;-1.5,.866,0;-2.5,2.5981,0;-2,5.1962,0;-1.5,7.7942,0;-2.5,9.5263,0;-3.5,9.5263,0;-6,27.6603,0;-2.5,-2.5981,0;-6,26.6603,0;-6,25.6603,0;-6,24.6603,0;-6,23.6603,0;-6,22.6603,0;-6,21.6603,0;-6,20.6603,0;-6,19.6603,0;-6,18.6603,0;-6,17.6603,0;-6,16.6603,0;-6,15.6603,0;-6,14.6603,0;-6,13.6603,0;-6,12.6603,0;-6,2.6603,0;-6,11.6603,0;-6,3.6603,0;-6,9.6603,0;-6,7.6603,0;-2,-1.7321,0;-6,8.6603,0;-6,1.6603,0;-5,5.6603,0;-5,10.3923,0;-7,5.6603,0;-2.866,-1.2321,0;-5,8.6603,0;-6,10.6603,0;-6,4.6603,0;-6,6.6603,0;-6,5.6603,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-2.75,.433,0;-3.5,1.7321,0;-1.5,3.4641,0;-3,4.3301,0;-1,6.0622,0;-2.5,6.9282,0;-.5,8.6603,0;-1.25,9.9593,0;-5.5,28.6603,0;-6.5,28.6603,0;-6,29.1603,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-5.5,.6603,0;-6.5,.6603,0;-6,.1603,0;-7,2.1603,0;-7,1.1603,0;-7.5,1.6603,0;-5,2.1603,0;-5,1.1603,0;-4.5,1.6603,0;-1.5,.366,0;-1.5,1.366,0;-2.067,2.3481,0;-2.933,2.8481,0;-1.567,4.9462,0;-2.433,5.4462,0;-1.067,7.5442,0;-1.933,8.0442,0;-2.5,9.0263,0;-2.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-6.5,27.6603,0;-5.5,27.6603,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-6.5,26.6603,0;-5.5,26.6603,0;-6.5,25.6603,0;-5.5,25.6603,0;-6.5,24.6603,0;-5.5,24.6603,0;-6.5,23.6603,0;-5.5,23.6603,0;-6.5,22.6603,0;-5.5,22.6603,0;-6.5,21.6603,0;-5.5,21.6603,0;-5.5,20.6603,0;-6.5,20.6603,0;-5.5,19.6603,0;-6.5,19.6603,0;-5.5,18.6603,0;-6.5,18.6603,0;-5.5,17.6603,0;-6.5,17.6603,0;-5.5,16.6603,0;-6.5,16.6603,0;-5.5,15.6603,0;-6.5,15.6603,0;-5.5,14.6603,0;-6.5,14.6603,0;-5.5,13.6603,0;-6.5,13.6603,0;-5.5,12.6603,0;-6.5,12.6603,0;-5.5,2.6603,0;-6.5,2.6603,0;-5.5,11.6603,0;-6.5,11.6603,0;-6.5,3.6603,0;-5.5,3.6603,0;-6.5,9.6603,0;-5.5,9.6603,0;-5.5,7.6603,0;-6.5,7.6603,0;-1.567,-1.9821,0;-6.5,8.6603,0;-2.866,-.7321,0;

Duplicates ChEBI191093_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191093_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191093_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191093_s0.sdf

Formula	C₄₈H₈₆NO₈P
MW	836.18
InChIKey	SBFFLGNGOBXBJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	144
Rotat_Bonds	44
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.41
logP	12.4648
PSA	121.33
MR	247.908
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.36799
PM7_Total_Energy_ev	-9782.54249
PM7_Electronic_Energy_ev	-133126.34161
PM7_Dipole_Debye	21.56439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.651
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	805.14
PM7_COSMO_Volue_cubic_ang	1211.13
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	7.651
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	2.452113552068474
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},18~{E},20~{S})-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC=C[C@H](CC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3
InChI_3D	1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/p+1/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+/t46-,47-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,7,8,20,21,35,6,9,36,5,10,37,19,22,38,3,11,39,1,12,40,2,23,41,4,24,42,43,44,45,46,47,48,13,49,53,51,50,52,55,56,57,54,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;;;s3s5;s6s7;s8s9;s10s11;s12;s13s23;s14;s15;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s42;;;s4s26;s45s46;s16s17s18s42;;d13;;s47;s13s48;s43s45;s44;s46;s50d52s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s53;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,.866,0;-3,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,6.0622,0;-2,6.9282,0;-1,8.6603,0;-1.5,9.5263,0;-4.5,9.5263,0;-6,28.6603,0;-3,-3.4641,0;-6,.6603,0;-7,1.6603,0;-5,1.6603,0;-1.5,.866,0;-2.5,2.5981,0;-2,5.1962,0;-1.5,7.7942,0;-2.5,9.5263,0;-3.5,9.5263,0;-6,27.6603,0;-2.5,-2.5981,0;-6,26.6603,0;-6,25.6603,0;-6,24.6603,0;-6,23.6603,0;-6,22.6603,0;-6,21.6603,0;-6,20.6603,0;-6,19.6603,0;-6,18.6603,0;-6,17.6603,0;-6,16.6603,0;-6,15.6603,0;-6,14.6603,0;-6,13.6603,0;-6,12.6603,0;-6,2.6603,0;-6,11.6603,0;-6,3.6603,0;-6,9.6603,0;-6,7.6603,0;-2,-1.7321,0;-6,8.6603,0;-6,1.6603,0;-5,5.6603,0;-5,10.3923,0;-7,5.6603,0;-2.866,-1.2321,0;-5,8.6603,0;-6,10.6603,0;-6,4.6603,0;-6,6.6603,0;-6,5.6603,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-2.75,.433,0;-3.5,1.7321,0;-1.5,3.4641,0;-3,4.3301,0;-1,6.0622,0;-2.5,6.9282,0;-.5,8.6603,0;-1.25,9.9593,0;-5.5,28.6603,0;-6.5,28.6603,0;-6,29.1603,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-5.5,.6603,0;-6.5,.6603,0;-6,.1603,0;-7,2.1603,0;-7,1.1603,0;-7.5,1.6603,0;-5,2.1603,0;-5,1.1603,0;-4.5,1.6603,0;-1.5,.366,0;-1.5,1.366,0;-2.067,2.3481,0;-2.933,2.8481,0;-1.567,4.9462,0;-2.433,5.4462,0;-1.067,7.5442,0;-1.933,8.0442,0;-2.5,9.0263,0;-2.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-6.5,27.6603,0;-5.5,27.6603,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-6.5,26.6603,0;-5.5,26.6603,0;-6.5,25.6603,0;-5.5,25.6603,0;-6.5,24.6603,0;-5.5,24.6603,0;-6.5,23.6603,0;-5.5,23.6603,0;-6.5,22.6603,0;-5.5,22.6603,0;-6.5,21.6603,0;-5.5,21.6603,0;-5.5,20.6603,0;-6.5,20.6603,0;-5.5,19.6603,0;-6.5,19.6603,0;-5.5,18.6603,0;-6.5,18.6603,0;-5.5,17.6603,0;-6.5,17.6603,0;-5.5,16.6603,0;-6.5,16.6603,0;-5.5,15.6603,0;-6.5,15.6603,0;-5.5,14.6603,0;-6.5,14.6603,0;-5.5,13.6603,0;-6.5,13.6603,0;-5.5,12.6603,0;-6.5,12.6603,0;-5.5,2.6603,0;-6.5,2.6603,0;-5.5,11.6603,0;-6.5,11.6603,0;-6.5,3.6603,0;-5.5,3.6603,0;-6.5,9.6603,0;-5.5,9.6603,0;-5.5,7.6603,0;-6.5,7.6603,0;-1.567,-1.9821,0;-6.5,8.6603,0;-2.866,-.7321,0;
Duplicates	ChEBI191093_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191093_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191093_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191093_s0.sdf