CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189607_s0_p7 (103801)

Formula C₄₄H₇₈NO₈P

MW 780.08

InChIKey HPAXVMXRAJWGNR-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.09

logP 11.3902

PSA 145.81

MR 229.782

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.50933

PM7_Total_Energy_ev -9184.76558

PM7_Electronic_Energy_ev -125245.63786

PM7_Dipole_Debye 10.47658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 0.527

PM7_COSMO_Area_square_ang 734.84

PM7_COSMO_Volue_cubic_ang 1111.81

PM7_Electron_Affinity_ev -0.527

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -4.1295

PM7_Electronigativity_ev 4.1295

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 1.831071647159884

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/f/h45H

InChI_3D 1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/p+1/b13-11-,18-16-,19-17-,22-21-,26-25-/t42-/m1/s1

AuxInfo 1/1/N:13,14,24,25,32,33,26,38,18,35,7,28,5,20,16,9,3,10,1,15,2,4,17,21,6,8,29,19,36,27,39,34,37,30,31,22,23,40,41,42,43,44,11,12,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s30;s28;s29;s31;s33s35;s36s37;;s40;;;s42s43;s40;d11;d12;;;s11s42;s12s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;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;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;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.5,14.3301,0;9.634,13.8301,0;8,3.4641,0;9.634,5.8301,0;-.5,-6.0622,0;10.5,21.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.5,15.3301,0;9.634,12.8301,0;7,3.4641,0;9.634,6.8301,0;-1,-5.1962,0;10.5,20.3301,0;-2,-3.4641,0;4,3.4641,0;10.5,16.3301,0;9.634,11.8301,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;10.5,19.3301,0;5,3.4641,0;10.5,17.3301,0;9.634,10.8301,0;9.634,8.8301,0;10.5,18.3301,0;9.634,9.8301,0;16.5,4.3301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.7679,5.3301,0;13.5,5.3301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;14.5,4.3301,0;12.5,4.3301,0;13.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;10.933,14.0801,0;9.201,14.0801,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,21.3301,0;11,21.3301,0;10.5,21.8301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,15.3301,0;11,15.3301,0;10.134,12.8301,0;9.134,12.8301,0;7,3.9641,0;7,2.9641,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;11,20.3301,0;10,20.3301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,16.3301,0;11,16.3301,0;10.134,11.8301,0;9.134,11.8301,0;6,3.9641,0;6,2.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11,19.3301,0;10,19.3301,0;5,2.9641,0;5,3.9641,0;10,17.3301,0;11,17.3301,0;10.134,10.8301,0;9.134,10.8301,0;9.134,8.8301,0;10.134,8.8301,0;11,18.3301,0;10,18.3301,0;10.134,9.8301,0;9.134,9.8301,0;16.5,4.8301,0;16.5,3.8301,0;15.5,3.8301,0;15.5,4.8301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;

Duplicates ChEBI189607_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p7.sdf

Formula	C₄₄H₇₈NO₈P
MW	780.08
InChIKey	HPAXVMXRAJWGNR-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.09
logP	11.3902
PSA	145.81
MR	229.782
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.50933
PM7_Total_Energy_ev	-9184.76558
PM7_Electronic_Energy_ev	-125245.63786
PM7_Dipole_Debye	10.47658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	0.527
PM7_COSMO_Area_square_ang	734.84
PM7_COSMO_Volue_cubic_ang	1111.81
PM7_Electron_Affinity_ev	-0.527
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-4.1295
PM7_Electronigativity_ev	4.1295
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	1.831071647159884
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/f/h45H
InChI_3D	1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/p+1/b13-11-,18-16-,19-17-,22-21-,26-25-/t42-/m1/s1
AuxInfo	1/1/N:13,14,24,25,32,33,26,38,18,35,7,28,5,20,16,9,3,10,1,15,2,4,17,21,6,8,29,19,36,27,39,34,37,30,31,22,23,40,41,42,43,44,11,12,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s30;s28;s29;s31;s33s35;s36s37;;s40;;;s42s43;s40;d11;d12;;;s11s42;s12s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;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;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;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.5,14.3301,0;9.634,13.8301,0;8,3.4641,0;9.634,5.8301,0;-.5,-6.0622,0;10.5,21.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.5,15.3301,0;9.634,12.8301,0;7,3.4641,0;9.634,6.8301,0;-1,-5.1962,0;10.5,20.3301,0;-2,-3.4641,0;4,3.4641,0;10.5,16.3301,0;9.634,11.8301,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;10.5,19.3301,0;5,3.4641,0;10.5,17.3301,0;9.634,10.8301,0;9.634,8.8301,0;10.5,18.3301,0;9.634,9.8301,0;16.5,4.3301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.7679,5.3301,0;13.5,5.3301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;14.5,4.3301,0;12.5,4.3301,0;13.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;10.933,14.0801,0;9.201,14.0801,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,21.3301,0;11,21.3301,0;10.5,21.8301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,15.3301,0;11,15.3301,0;10.134,12.8301,0;9.134,12.8301,0;7,3.9641,0;7,2.9641,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;11,20.3301,0;10,20.3301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,16.3301,0;11,16.3301,0;10.134,11.8301,0;9.134,11.8301,0;6,3.9641,0;6,2.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11,19.3301,0;10,19.3301,0;5,2.9641,0;5,3.9641,0;10,17.3301,0;11,17.3301,0;10.134,10.8301,0;9.134,10.8301,0;9.134,8.8301,0;10.134,8.8301,0;11,18.3301,0;10,18.3301,0;10.134,9.8301,0;9.134,9.8301,0;16.5,4.8301,0;16.5,3.8301,0;15.5,3.8301,0;15.5,4.8301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;
Duplicates	ChEBI189607_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p7.sdf