CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179017_s0_p0 (95068)

Formula C₄₂H₈₀NO₈P

MW 758.07

InChIKey IBYUNMZYOCHXTH-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 43

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 12.73

logP 12.6991

PSA 144.19

MR 220.333

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -542.57634

PM7_Total_Energy_ev -8968.9143

PM7_Electronic_Energy_ev -118505.69217

PM7_Dipole_Debye 4.97502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 742.34

PM7_COSMO_Volue_cubic_ang 1097.63

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.7248500657246137

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC

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

InChI 1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,19-20,40H,3-11,13,15-18,21-39,43H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,19-20,40H,3-11,13,15-18,21-39,43H2,1-2H3,(H,46,47)/b14-12-,20-19-/t40-/m1/s1

AuxInfo 1/1/N:8,7,16,15,24,23,30,17,35,9,37,1,33,2,27,10,20,12,4,3,11,19,26,18,32,36,25,34,31,28,29,21,22,13,14,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:8,7,16,15,24,23,30,17,35,9,37,1,33,2,27,10,20,12,4,3,11,19,26,18,32,36,25,34,31,28,29,21,22,13,14,38,39,40,41,42,5,6,43,44,45,47,46,48,50,51,49,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s21;s22;s24;s25s29;s26;s27;s28;s30;s32s34;s33s35;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;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;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-10.866,10.768,0;-10,11.268,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10,21.268,0;-.5,.866,0;-1.5,-.866,0;-10.866,9.768,0;-10,12.268,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10,20.268,0;-1,1.7321,0;-2.5,-.866,0;-10.866,8.768,0;-10,13.268,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10,19.268,0;-3.5,-.866,0;-10.866,7.768,0;-10,14.268,0;-10.866,3.768,0;-5.5,-.866,0;-10,18.268,0;-4.5,-.866,0;-10.866,6.768,0;-10,15.268,0;-10.866,4.768,0;-10,17.268,0;-10.866,5.768,0;-10,16.268,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-11.299,11.018,0;-9.567,11.018,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,21.268,0;-9.5,21.268,0;-10,21.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-10.366,9.768,0;-11.366,9.768,0;-10.5,12.268,0;-9.5,12.268,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-9.5,20.268,0;-10.5,20.268,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-10.366,8.768,0;-11.366,8.768,0;-10.5,13.268,0;-9.5,13.268,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.5,19.268,0;-10.5,19.268,0;-3.5,-1.366,0;-3.5,-.366,0;-10.366,7.768,0;-11.366,7.768,0;-10.5,14.268,0;-9.5,14.268,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,18.268,0;-10.5,18.268,0;-4.5,-1.366,0;-4.5,-.366,0;-10.366,6.768,0;-11.366,6.768,0;-10.5,15.268,0;-9.5,15.268,0;-11.366,4.768,0;-10.366,4.768,0;-9.5,17.268,0;-10.5,17.268,0;-10.366,5.768,0;-11.366,5.768,0;-10.5,16.268,0;-9.5,16.268,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;

Duplicates ChEBI179017_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179017_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179017_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179017_s0_p0.sdf

Formula	C₄₂H₈₀NO₈P
MW	758.07
InChIKey	IBYUNMZYOCHXTH-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	43
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	12.73
logP	12.6991
PSA	144.19
MR	220.333
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-542.57634
PM7_Total_Energy_ev	-8968.9143
PM7_Electronic_Energy_ev	-118505.69217
PM7_Dipole_Debye	4.97502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	742.34
PM7_COSMO_Volue_cubic_ang	1097.63
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.7248500657246137
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,19-20,40H,3-11,13,15-18,21-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,19-20,40H,3-11,13,15-18,21-39,43H2,1-2H3,(H,46,47)/b14-12-,20-19-/t40-/m1/s1
AuxInfo	1/1/N:8,7,16,15,24,23,30,17,35,9,37,1,33,2,27,10,20,12,4,3,11,19,26,18,32,36,25,34,31,28,29,21,22,13,14,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:8,7,16,15,24,23,30,17,35,9,37,1,33,2,27,10,20,12,4,3,11,19,26,18,32,36,25,34,31,28,29,21,22,13,14,38,39,40,41,42,5,6,43,44,45,47,46,48,50,51,49,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s21;s22;s24;s25s29;s26;s27;s28;s30;s32s34;s33s35;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;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;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-10.866,10.768,0;-10,11.268,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10,21.268,0;-.5,.866,0;-1.5,-.866,0;-10.866,9.768,0;-10,12.268,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10,20.268,0;-1,1.7321,0;-2.5,-.866,0;-10.866,8.768,0;-10,13.268,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10,19.268,0;-3.5,-.866,0;-10.866,7.768,0;-10,14.268,0;-10.866,3.768,0;-5.5,-.866,0;-10,18.268,0;-4.5,-.866,0;-10.866,6.768,0;-10,15.268,0;-10.866,4.768,0;-10,17.268,0;-10.866,5.768,0;-10,16.268,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-11.299,11.018,0;-9.567,11.018,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,21.268,0;-9.5,21.268,0;-10,21.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-10.366,9.768,0;-11.366,9.768,0;-10.5,12.268,0;-9.5,12.268,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-9.5,20.268,0;-10.5,20.268,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-10.366,8.768,0;-11.366,8.768,0;-10.5,13.268,0;-9.5,13.268,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.5,19.268,0;-10.5,19.268,0;-3.5,-1.366,0;-3.5,-.366,0;-10.366,7.768,0;-11.366,7.768,0;-10.5,14.268,0;-9.5,14.268,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,18.268,0;-10.5,18.268,0;-4.5,-1.366,0;-4.5,-.366,0;-10.366,6.768,0;-11.366,6.768,0;-10.5,15.268,0;-9.5,15.268,0;-11.366,4.768,0;-10.366,4.768,0;-9.5,17.268,0;-10.5,17.268,0;-10.366,5.768,0;-11.366,5.768,0;-10.5,16.268,0;-9.5,16.268,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
Duplicates	ChEBI179017_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179017_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179017_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179017_s0_p0.sdf