CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190175_s0_p0 (104261)

Formula C₄₁H₇₆NO₈P

MW 742.03

InChIKey NDFYJHAUVLKSLS-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 41

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.58

logP 12.085

PSA 144.19

MR 215.052

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.61231

PM7_Total_Energy_ev -8791.16125

PM7_Electronic_Energy_ev -118734.03848

PM7_Dipole_Debye 2.92492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 686.15

PM7_COSMO_Volue_cubic_ang 1031.61

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.815414601473543

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCC

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

InChI 1/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/b12-10-,13-11-,17-16-/t39-/m1/s1

AuxInfo 1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,31,34,23,36,35,28,33,32,29,30,24,25,16,17,37,38,39,40,41,7,8,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,31,34,23,36,35,28,33,32,29,30,24,25,16,17,37,38,39,40,41,7,8,42,43,44,46,45,47,49,50,48,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34s35;;s37;;;s39s40;s37;d7;d8;;;s7s39;s8s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s41;s42;s42;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;14,-8.2679,0;13.134,-7.7679,0;11.5,2.5981,0;13.134,.2321,0;14,-12.2679,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;14,-9.2679,0;13.134,-6.7679,0;10.5,2.5981,0;13.134,-.7679,0;14,-11.2679,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;14,-10.2679,0;13.134,-5.7679,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;2.5,2.5981,0;13.134,-4.7679,0;8.5,2.5981,0;13.134,-2.7679,0;3.5,2.5981,0;13.134,-3.7679,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;20,1.7321,0;19,1.7321,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;21,1.7321,0;12,3.4641,0;12.268,.7321,0;17,2.7321,0;17,.7321,0;12,1.7321,0;14,.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.433,-8.0179,0;12.701,-8.0179,0;13.5,-12.2679,0;14.5,-12.2679,0;14,-12.7679,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,-9.2679,0;14.5,-9.2679,0;13.634,-6.7679,0;12.634,-6.7679,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;14.5,-11.2679,0;13.5,-11.2679,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,-10.2679,0;14.5,-10.2679,0;13.634,-5.7679,0;12.634,-5.7679,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;13.634,-4.7679,0;12.634,-4.7679,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;3.5,2.0981,0;3.5,3.0981,0;13.634,-3.7679,0;12.634,-3.7679,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;20,1.2321,0;20,2.2321,0;19,2.2321,0;19,1.2321,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;21.25,1.299,0;21.25,2.1651,0;16.567,.4821,0;

Duplicates ChEBI190175_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p0.sdf

Formula	C₄₁H₇₆NO₈P
MW	742.03
InChIKey	NDFYJHAUVLKSLS-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	41
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.58
logP	12.085
PSA	144.19
MR	215.052
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.61231
PM7_Total_Energy_ev	-8791.16125
PM7_Electronic_Energy_ev	-118734.03848
PM7_Dipole_Debye	2.92492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	686.15
PM7_COSMO_Volue_cubic_ang	1031.61
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.815414601473543
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/b12-10-,13-11-,17-16-/t39-/m1/s1
AuxInfo	1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,31,34,23,36,35,28,33,32,29,30,24,25,16,17,37,38,39,40,41,7,8,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,31,34,23,36,35,28,33,32,29,30,24,25,16,17,37,38,39,40,41,7,8,42,43,44,46,45,47,49,50,48,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34s35;;s37;;;s39s40;s37;d7;d8;;;s7s39;s8s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s41;s42;s42;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;14,-8.2679,0;13.134,-7.7679,0;11.5,2.5981,0;13.134,.2321,0;14,-12.2679,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;14,-9.2679,0;13.134,-6.7679,0;10.5,2.5981,0;13.134,-.7679,0;14,-11.2679,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;14,-10.2679,0;13.134,-5.7679,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;2.5,2.5981,0;13.134,-4.7679,0;8.5,2.5981,0;13.134,-2.7679,0;3.5,2.5981,0;13.134,-3.7679,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;20,1.7321,0;19,1.7321,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;21,1.7321,0;12,3.4641,0;12.268,.7321,0;17,2.7321,0;17,.7321,0;12,1.7321,0;14,.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.433,-8.0179,0;12.701,-8.0179,0;13.5,-12.2679,0;14.5,-12.2679,0;14,-12.7679,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,-9.2679,0;14.5,-9.2679,0;13.634,-6.7679,0;12.634,-6.7679,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;14.5,-11.2679,0;13.5,-11.2679,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,-10.2679,0;14.5,-10.2679,0;13.634,-5.7679,0;12.634,-5.7679,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;13.634,-4.7679,0;12.634,-4.7679,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;3.5,2.0981,0;3.5,3.0981,0;13.634,-3.7679,0;12.634,-3.7679,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;20,1.2321,0;20,2.2321,0;19,2.2321,0;19,1.2321,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;21.25,1.299,0;21.25,2.1651,0;16.567,.4821,0;
Duplicates	ChEBI190175_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p0.sdf