CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178524_s0_p0 (94654)

Formula C₄₀H₇₆NO₈P

MW 730.02

InChIKey UJCJWIHZUHMDIT-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.15

logP 11.9189

PSA 144.19

MR 210.719

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.57309

PM7_Total_Energy_ev -8668.84908

PM7_Electronic_Energy_ev -112943.93307

PM7_Dipole_Debye 2.75823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 709.16

PM7_COSMO_Volue_cubic_ang 1078.89

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.895487403314917

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-heptadecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17-/t38-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,31,17,29,22,27,26,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,31,17,29,22,27,26,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s41;s41;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,18.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,17.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,16.2321,0;9.866,9.2321,0;9.866,15.2321,0;9.866,10.2321,0;9.866,14.2321,0;9.866,11.2321,0;9.866,13.2321,0;9.866,12.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,20.2321,0;9.366,20.2321,0;9.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,19.2321,0;10.366,19.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,18.2321,0;10.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,17.2321,0;10.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,12.2321,0;9.366,12.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;

Duplicates ChEBI178524_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178524_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178524_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178524_s0_p0.sdf

Formula	C₄₀H₇₆NO₈P
MW	730.02
InChIKey	UJCJWIHZUHMDIT-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.15
logP	11.9189
PSA	144.19
MR	210.719
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.57309
PM7_Total_Energy_ev	-8668.84908
PM7_Electronic_Energy_ev	-112943.93307
PM7_Dipole_Debye	2.75823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	709.16
PM7_COSMO_Volue_cubic_ang	1078.89
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.895487403314917
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-heptadecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17-/t38-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,31,17,29,22,27,26,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,34,2,35,4,33,11,31,17,29,22,27,26,23,24,18,19,12,13,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s41;s41;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,18.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,17.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,16.2321,0;9.866,9.2321,0;9.866,15.2321,0;9.866,10.2321,0;9.866,14.2321,0;9.866,11.2321,0;9.866,13.2321,0;9.866,12.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,20.2321,0;9.366,20.2321,0;9.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,19.2321,0;10.366,19.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,18.2321,0;10.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,17.2321,0;10.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,12.2321,0;9.366,12.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;
Duplicates	ChEBI178524_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178524_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178524_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178524_s0_p0.sdf