CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188138_s0_p0 (102502)

Formula C₄₁H₇₄NO₇P

MW 724.01

InChIKey NTBDNAWCQLUDHG-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 39

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.26

logP 12.1104

PSA 127.12

MR 213.904

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -417.27482

PM7_Total_Energy_ev -8466.89945

PM7_Electronic_Energy_ev -108359.09926

PM7_Dipole_Debye 4.28299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 702.46

PM7_COSMO_Volue_cubic_ang 1051.97

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.628642765291289

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O

InChI 1/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-39,42H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-39,42H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,22-21-,28-26-/t40-/m1/s1

AuxInfo 1/1/N:12,13,18,21,9,23,7,24,16,25,5,26,3,27,14,28,1,29,2,15,4,6,30,17,31,8,32,10,33,19,34,22,35,20,36,37,38,39,40,41,11,42,43,44,45,47,48,49,46,50/E:(44,45)/F:12,13,18,21,9,23,7,24,16,25,5,26,3,27,14,28,1,29,2,15,4,6,30,17,31,8,32,10,33,19,34,22,35,20,36,37,38,39,40,41,11,42,43,45,44,47,48,49,46,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s13;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;s35;s36;;;s39s40;s36;d11;;;s11s41;s37s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-19.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11,-18.7321,0;-7.5,-2.5981,0;-11,-17.7321,0;-11,-16.7321,0;-11,-15.7321,0;-11,-14.7321,0;-11,-13.7321,0;-11,-12.7321,0;-11,-11.7321,0;-11,-10.7321,0;-11,-9.7321,0;-11,-8.7321,0;-11,-7.7321,0;-11,-6.7321,0;-11,-5.7321,0;-8,1.2679,0;-11,-4.7321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-7,1.2679,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,-1.7321,0;-11,-3.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-11,-20.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-10.5,-11.7321,0;-11.5,-11.7321,0;-10.5,-10.7321,0;-11.5,-10.7321,0;-10.5,-9.7321,0;-11.5,-9.7321,0;-10.5,-8.7321,0;-11.5,-8.7321,0;-10.5,-7.7321,0;-11.5,-7.7321,0;-10.5,-6.7321,0;-11.5,-6.7321,0;-10.5,-5.7321,0;-11.5,-5.7321,0;-8,.7679,0;-8,1.7679,0;-10.5,-4.7321,0;-11.5,-4.7321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-12.25,1.701,0;

Duplicates ChEBI188138_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188138_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188138_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188138_s0_p0.sdf

Formula	C₄₁H₇₄NO₇P
MW	724.01
InChIKey	NTBDNAWCQLUDHG-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	39
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.26
logP	12.1104
PSA	127.12
MR	213.904
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-417.27482
PM7_Total_Energy_ev	-8466.89945
PM7_Electronic_Energy_ev	-108359.09926
PM7_Dipole_Debye	4.28299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	702.46
PM7_COSMO_Volue_cubic_ang	1051.97
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.628642765291289
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-39,42H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,22-21-,28-26-/t40-/m1/s1
AuxInfo	1/1/N:12,13,18,21,9,23,7,24,16,25,5,26,3,27,14,28,1,29,2,15,4,6,30,17,31,8,32,10,33,19,34,22,35,20,36,37,38,39,40,41,11,42,43,44,45,47,48,49,46,50/E:(44,45)/F:12,13,18,21,9,23,7,24,16,25,5,26,3,27,14,28,1,29,2,15,4,6,30,17,31,8,32,10,33,19,34,22,35,20,36,37,38,39,40,41,11,42,43,45,44,47,48,49,46,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s13;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;s35;s36;;;s39s40;s36;d11;;;s11s41;s37s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-19.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11,-18.7321,0;-7.5,-2.5981,0;-11,-17.7321,0;-11,-16.7321,0;-11,-15.7321,0;-11,-14.7321,0;-11,-13.7321,0;-11,-12.7321,0;-11,-11.7321,0;-11,-10.7321,0;-11,-9.7321,0;-11,-8.7321,0;-11,-7.7321,0;-11,-6.7321,0;-11,-5.7321,0;-8,1.2679,0;-11,-4.7321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-7,1.2679,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,-1.7321,0;-11,-3.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-11,-20.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-10.5,-11.7321,0;-11.5,-11.7321,0;-10.5,-10.7321,0;-11.5,-10.7321,0;-10.5,-9.7321,0;-11.5,-9.7321,0;-10.5,-8.7321,0;-11.5,-8.7321,0;-10.5,-7.7321,0;-11.5,-7.7321,0;-10.5,-6.7321,0;-11.5,-6.7321,0;-10.5,-5.7321,0;-11.5,-5.7321,0;-8,.7679,0;-8,1.7679,0;-10.5,-4.7321,0;-11.5,-4.7321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-12.25,1.701,0;
Duplicates	ChEBI188138_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188138_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188138_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188138_s0_p0.sdf