CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187551_s0_p0 (101966)

Formula C₃₇H₆₄NO₈P

MW 681.89

InChIKey ZGXMBNNSOJZZFB-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 35

Unbranched_Chain 19

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 8.71

logP 10.0766

PSA 144.19

MR 194.876

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.39148

PM7_Total_Energy_ev -8135.80255

PM7_Electronic_Energy_ev -100631.8389

PM7_Dipole_Debye 4.47458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 634.95

PM7_COSMO_Volue_cubic_ang 968.67

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.6487160441426147

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-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(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC

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

InChI 1/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,35H,3-4,6,8-10,12,14,17,20-21,23,25-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,35H,3-4,6,8-10,12,14,17,20-21,23,25-34,38H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,19-18-,24-22-/t35-/m1/s1

AuxInfo 1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,33,34,35,36,37,11,12,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,33,34,35,36,37,11,12,38,39,40,42,41,43,45,46,44,47/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;s23;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d11;d12;;;s11s35;s12s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s38;s38;s42;/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;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-15.2321,0;-.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;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-14.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-13.2321,0;-11.866,-7.2321,0;-11.866,-12.2321,0;-11.866,-8.2321,0;-11.866,-11.2321,0;-11.866,-9.2321,0;-11.866,-10.2321,0;-8,1.2679,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-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;-12.366,-15.2321,0;-11.366,-15.2321,0;-11.866,-15.7321,0;-.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;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-8,.7679,0;-8,1.7679,0;-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 ChEBI187551_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187551_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187551_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187551_s0_p0.sdf

Formula	C₃₇H₆₄NO₈P
MW	681.89
InChIKey	ZGXMBNNSOJZZFB-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	35
Unbranched_Chain	19
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	8.71
logP	10.0766
PSA	144.19
MR	194.876
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.39148
PM7_Total_Energy_ev	-8135.80255
PM7_Electronic_Energy_ev	-100631.8389
PM7_Dipole_Debye	4.47458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	634.95
PM7_COSMO_Volue_cubic_ang	968.67
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.6487160441426147
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-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(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,35H,3-4,6,8-10,12,14,17,20-21,23,25-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,35H,3-4,6,8-10,12,14,17,20-21,23,25-34,38H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,19-18-,24-22-/t35-/m1/s1
AuxInfo	1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,33,34,35,36,37,11,12,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,33,34,35,36,37,11,12,38,39,40,42,41,43,45,46,44,47/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;s23;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d11;d12;;;s11s35;s12s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s38;s38;s42;/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;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-15.2321,0;-.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;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-14.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-13.2321,0;-11.866,-7.2321,0;-11.866,-12.2321,0;-11.866,-8.2321,0;-11.866,-11.2321,0;-11.866,-9.2321,0;-11.866,-10.2321,0;-8,1.2679,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-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;-12.366,-15.2321,0;-11.366,-15.2321,0;-11.866,-15.7321,0;-.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;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-8,.7679,0;-8,1.7679,0;-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	ChEBI187551_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187551_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187551_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187551_s0_p0.sdf