CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187843_s0 (102243)

Formula C₄₅H₈₀NO₈P

MW 794.1

InChIKey WAPXBANBEZLTSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 41

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 11.14

logP 12.0743

PSA 118.17

MR 232.999

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.12434

PM7_Total_Energy_ev -9333.56568

PM7_Electronic_Energy_ev -120403.68478

PM7_Dipole_Debye 15.52038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 815.53

PM7_COSMO_Volue_cubic_ang 1146.93

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 2.6796703457446807

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

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

Canonical_SMILES CCCCC/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/C45H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,26,28,43H,6-13,18-19,22,25,27,29-42H2,1-5H3

InChI_3D 1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,26,28,43H,6-13,18-19,22,25,27,29-42H2,1-5H3/p+1/b16-14-,17-15-,21-20-,24-23-,28-26-/t43-/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,27,28,35,36,29,31,21,23,7,9,5,10,19,24,3,1,18,2,4,20,6,32,8,38,22,40,30,39,37,33,34,25,26,41,42,43,44,45,11,12,46,48,49,47,50,51,53,54,52,55/E:(3,4,5)(49,50)/CRV:46+1,49-1/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27s29;s28s31;s30s34;s32;s33;s38s39;;s41;;;s43s44;s15s16s17s41;;d11;d12;;s11s43;s12s45;s42;s44;s47d50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s44;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;2,1.7321,0;9.5,11.866,0;10.366,11.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;9.5,16.866,0;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;-2.5,-2.5981,0;3,1.7321,0;9.5,12.866,0;10.366,10.366,0;10.366,4.366,0;7,1.7321,0;-1,-5.1962,0;9.5,15.866,0;-2,-3.4641,0;4,1.7321,0;9.5,13.866,0;10.366,9.366,0;10.366,5.366,0;6,1.7321,0;-1.5,-4.3301,0;9.5,14.866,0;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;-3.5,-1.7321,0;1.75,1.299,0;9.067,11.616,0;10.799,11.616,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,16.866,0;9,16.866,0;9.5,17.366,0;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;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;10,12.866,0;9,12.866,0;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;9,15.866,0;10,15.866,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;10,13.866,0;9,13.866,0;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;9,14.866,0;10,14.866,0;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 ChEBI187843_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187843_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187843_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187843_s0.sdf

Formula	C₄₅H₈₀NO₈P
MW	794.1
InChIKey	WAPXBANBEZLTSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	41
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	11.14
logP	12.0743
PSA	118.17
MR	232.999
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.12434
PM7_Total_Energy_ev	-9333.56568
PM7_Electronic_Energy_ev	-120403.68478
PM7_Dipole_Debye	15.52038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	815.53
PM7_COSMO_Volue_cubic_ang	1146.93
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	2.6796703457446807
OPENEYE_Name	[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/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/C45H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,26,28,43H,6-13,18-19,22,25,27,29-42H2,1-5H3
InChI_3D	1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,26,28,43H,6-13,18-19,22,25,27,29-42H2,1-5H3/p+1/b16-14-,17-15-,21-20-,24-23-,28-26-/t43-/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,27,28,35,36,29,31,21,23,7,9,5,10,19,24,3,1,18,2,4,20,6,32,8,38,22,40,30,39,37,33,34,25,26,41,42,43,44,45,11,12,46,48,49,47,50,51,53,54,52,55/E:(3,4,5)(49,50)/CRV:46+1,49-1/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27s29;s28s31;s30s34;s32;s33;s38s39;;s41;;;s43s44;s15s16s17s41;;d11;d12;;s11s43;s12s45;s42;s44;s47d50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s44;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;2,1.7321,0;9.5,11.866,0;10.366,11.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;9.5,16.866,0;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;-2.5,-2.5981,0;3,1.7321,0;9.5,12.866,0;10.366,10.366,0;10.366,4.366,0;7,1.7321,0;-1,-5.1962,0;9.5,15.866,0;-2,-3.4641,0;4,1.7321,0;9.5,13.866,0;10.366,9.366,0;10.366,5.366,0;6,1.7321,0;-1.5,-4.3301,0;9.5,14.866,0;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;-3.5,-1.7321,0;1.75,1.299,0;9.067,11.616,0;10.799,11.616,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,16.866,0;9,16.866,0;9.5,17.366,0;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;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;10,12.866,0;9,12.866,0;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;9,15.866,0;10,15.866,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;10,13.866,0;9,13.866,0;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;9,14.866,0;10,14.866,0;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	ChEBI187843_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187843_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187843_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187843_s0.sdf