CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188127_s0 (102491)

Formula C₄₈H₈₄NO₈P

MW 834.17

InChIKey PNFUIOJRSUFFPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.97

logP 13.0206

PSA 118.17

MR 246.946

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.22686

PM7_Total_Energy_ev -9756.13931

PM7_Electronic_Energy_ev -147362.83002

PM7_Dipole_Debye 14.66007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 690.95

PM7_COSMO_Volue_cubic_ang 1225.86

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.424661780104712

OPENEYE_Name [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

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

InChI 1/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29,31,46H,6-13,18-19,23,27-28,30,32-45H2,1-5H3

InChI_3D 1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29,31,46H,6-13,18-19,23,27-28,30,32-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,30,31,38,39,32,34,24,26,9,11,5,7,21,23,3,8,1,20,2,4,12,22,27,6,35,10,41,25,43,33,42,40,36,37,28,29,44,45,46,47,48,13,14,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s25;s26;s27;s28;s29;s30s32;s31s34;s33s37;s35;s36;s41s42;;s44;;;s46s47;s17s18s19s44;;d13;d14;;s13s46;s14s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.5,13.866,0;9.5,11.866,0;-3,-1.7321,0;2,1.7321,0;8.634,14.366,0;10.366,11.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;8.634,19.366,0;9.5,-7.134,0;10.5,-6.134,0;8.5,-6.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;9.5,12.866,0;-2.5,-2.5981,0;3,1.7321,0;8.634,15.366,0;10.366,10.366,0;10.366,4.366,0;7,1.7321,0;-1,-5.1962,0;8.634,18.366,0;-2,-3.4641,0;4,1.7321,0;8.634,16.366,0;10.366,9.366,0;10.366,5.366,0;6,1.7321,0;-1.5,-4.3301,0;8.634,17.366,0;5,1.7321,0;10.366,8.366,0;10.366,6.366,0;10.366,7.366,0;9.5,-5.134,0;9.5,-4.134,0;9.5,1.866,0;9.5,-.134,0;9.5,.866,0;9.5,-6.134,0;8.5,-2.134,0;11.232,2.866,0;8.5,2.5981,0;10.5,-2.134,0;9.5,2.866,0;8.5,.866,0;9.5,-3.134,0;9.5,-1.134,0;9.5,-2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;9.933,14.116,0;9.067,11.616,0;-3.5,-1.7321,0;1.75,1.299,0;8.201,14.116,0;10.799,11.616,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,19.366,0;8.134,19.366,0;8.634,19.866,0;9,-7.134,0;10,-7.134,0;9.5,-7.634,0;10.5,-6.634,0;10.5,-5.634,0;11,-6.134,0;8.5,-5.634,0;8.5,-6.634,0;8,-6.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;9,12.866,0;10,12.866,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;9.134,15.366,0;8.134,15.366,0;9.866,10.366,0;10.866,10.366,0;10.866,4.366,0;9.866,4.366,0;7,2.2321,0;7,1.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.134,18.366,0;9.134,18.366,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;9.134,16.366,0;8.134,16.366,0;9.866,9.366,0;10.866,9.366,0;10.866,5.366,0;9.866,5.366,0;6,2.2321,0;6,1.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.134,17.366,0;9.134,17.366,0;5,1.2321,0;5,2.2321,0;9.866,8.366,0;10.866,8.366,0;10.866,6.366,0;9.866,6.366,0;9.866,7.366,0;10.866,7.366,0;9,-5.134,0;10,-5.134,0;10,-4.134,0;9,-4.134,0;10,1.866,0;9,1.866,0;9,-.134,0;10,-.134,0;10,.866,0;

Duplicates ChEBI188127_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188127_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188127_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188127_s0.sdf

Formula	C₄₈H₈₄NO₈P
MW	834.17
InChIKey	PNFUIOJRSUFFPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.97
logP	13.0206
PSA	118.17
MR	246.946
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.22686
PM7_Total_Energy_ev	-9756.13931
PM7_Electronic_Energy_ev	-147362.83002
PM7_Dipole_Debye	14.66007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	690.95
PM7_COSMO_Volue_cubic_ang	1225.86
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.424661780104712
OPENEYE_Name	[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29,31,46H,6-13,18-19,23,27-28,30,32-45H2,1-5H3
InChI_3D	1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29,31,46H,6-13,18-19,23,27-28,30,32-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,30,31,38,39,32,34,24,26,9,11,5,7,21,23,3,8,1,20,2,4,12,22,27,6,35,10,41,25,43,33,42,40,36,37,28,29,44,45,46,47,48,13,14,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s25;s26;s27;s28;s29;s30s32;s31s34;s33s37;s35;s36;s41s42;;s44;;;s46s47;s17s18s19s44;;d13;d14;;s13s46;s14s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.5,13.866,0;9.5,11.866,0;-3,-1.7321,0;2,1.7321,0;8.634,14.366,0;10.366,11.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;8.634,19.366,0;9.5,-7.134,0;10.5,-6.134,0;8.5,-6.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;9.5,12.866,0;-2.5,-2.5981,0;3,1.7321,0;8.634,15.366,0;10.366,10.366,0;10.366,4.366,0;7,1.7321,0;-1,-5.1962,0;8.634,18.366,0;-2,-3.4641,0;4,1.7321,0;8.634,16.366,0;10.366,9.366,0;10.366,5.366,0;6,1.7321,0;-1.5,-4.3301,0;8.634,17.366,0;5,1.7321,0;10.366,8.366,0;10.366,6.366,0;10.366,7.366,0;9.5,-5.134,0;9.5,-4.134,0;9.5,1.866,0;9.5,-.134,0;9.5,.866,0;9.5,-6.134,0;8.5,-2.134,0;11.232,2.866,0;8.5,2.5981,0;10.5,-2.134,0;9.5,2.866,0;8.5,.866,0;9.5,-3.134,0;9.5,-1.134,0;9.5,-2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;9.933,14.116,0;9.067,11.616,0;-3.5,-1.7321,0;1.75,1.299,0;8.201,14.116,0;10.799,11.616,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,19.366,0;8.134,19.366,0;8.634,19.866,0;9,-7.134,0;10,-7.134,0;9.5,-7.634,0;10.5,-6.634,0;10.5,-5.634,0;11,-6.134,0;8.5,-5.634,0;8.5,-6.634,0;8,-6.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;9,12.866,0;10,12.866,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;9.134,15.366,0;8.134,15.366,0;9.866,10.366,0;10.866,10.366,0;10.866,4.366,0;9.866,4.366,0;7,2.2321,0;7,1.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.134,18.366,0;9.134,18.366,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;9.134,16.366,0;8.134,16.366,0;9.866,9.366,0;10.866,9.366,0;10.866,5.366,0;9.866,5.366,0;6,2.2321,0;6,1.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.134,17.366,0;9.134,17.366,0;5,1.2321,0;5,2.2321,0;9.866,8.366,0;10.866,8.366,0;10.866,6.366,0;9.866,6.366,0;9.866,7.366,0;10.866,7.366,0;9,-5.134,0;10,-5.134,0;10,-4.134,0;9,-4.134,0;10,1.866,0;9,1.866,0;9,-.134,0;10,-.134,0;10,.866,0;
Duplicates	ChEBI188127_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188127_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188127_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188127_s0.sdf