CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187372_s0_p7 (101804)

Formula C₄₀H₆₅NO₁₀P

MW 750.93

InChIKey FXWFFEUZEXTYPJ-KORSIVEMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 119

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 38

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.63

logP 8.6689

PSA 183.11

MR 211.852

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.34173

PM7_Total_Energy_ev -9110.59713

PM7_Electronic_Energy_ev -117524.18755

PM7_Dipole_Debye 21.21973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.267

PM7_LUMO_Energy_ev 2.695

PM7_COSMO_Area_square_ang 662.59

PM7_COSMO_Volue_cubic_ang 1019.07

PM7_Electron_Affinity_ev -2.695

PM7_Ionization_Energy_ev 6.267

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -1.786

PM7_Electronigativity_ev 1.786

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 0.355924570408391

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H65NO10P/h41H/q-1

InChI_3D 1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t36-,37+/m1/s1

AuxInfo 1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,19,3,1,18,2,4,20,6,8,34,22,32,10,30,12,28,24,25,26,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s14s24;s17;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s40;s41;s41;s41;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;9.866,16.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,15.9641,0;9.866,7.9641,0;9.866,14.9641,0;9.866,8.9641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,16.9641,0;9.366,16.9641,0;9.866,17.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;

Duplicates ChEBI187372_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p7.sdf

Formula	C₄₀H₆₅NO₁₀P
MW	750.93
InChIKey	FXWFFEUZEXTYPJ-KORSIVEMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	119
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	38
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.63
logP	8.6689
PSA	183.11
MR	211.852
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.34173
PM7_Total_Energy_ev	-9110.59713
PM7_Electronic_Energy_ev	-117524.18755
PM7_Dipole_Debye	21.21973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.267
PM7_LUMO_Energy_ev	2.695
PM7_COSMO_Area_square_ang	662.59
PM7_COSMO_Volue_cubic_ang	1019.07
PM7_Electron_Affinity_ev	-2.695
PM7_Ionization_Energy_ev	6.267
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-1.786
PM7_Electronigativity_ev	1.786
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	0.355924570408391
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H65NO10P/h41H/q-1
InChI_3D	1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t36-,37+/m1/s1
AuxInfo	1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,19,3,1,18,2,4,20,6,8,34,22,32,10,30,12,28,24,25,26,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s14s24;s17;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s40;s41;s41;s41;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;9.866,16.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,15.9641,0;9.866,7.9641,0;9.866,14.9641,0;9.866,8.9641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,16.9641,0;9.366,16.9641,0;9.866,17.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;
Duplicates	ChEBI187372_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p7.sdf