CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187681_s0_p0 (102089)

Formula C₄₃H₇₀NO₁₀P

MW 792

InChIKey YUJYLOOQZVROCE-JZOHUPIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6

logP 11.0323

PSA 181.49

MR 224.542

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.35059

PM7_Total_Energy_ev -9543.90283

PM7_Electronic_Energy_ev -130264.61638

PM7_Dipole_Debye 2.94176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 664.77

PM7_COSMO_Volue_cubic_ang 1108.89

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.8595533157083057

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C43H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,39-40H,3-4,6,8-9,14-15,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H

InChI_3D 1S/C43H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,39-40H,3-4,6,8-9,14-15,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t39-,40+/m1/s1

AuxInfo 1/1/N:18,19,25,31,11,33,7,27,22,13,5,9,3,24,20,10,1,14,2,21,4,28,6,34,23,36,8,38,12,37,26,35,32,29,30,40,41,39,43,42,15,16,17,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:18,19,25,31,11,33,7,27,22,13,5,9,3,24,20,10,1,14,2,21,4,28,6,34,23,36,8,38,12,37,26,35,32,29,30,40,41,39,43,42,15,16,17,44,45,46,49,47,50,48,51,54,53,52,55/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s18;s12;s13;s14;s15;s16;s19;s26s30;s27s31;s28;s29;s34;s35;s36s37;;;;s17s39;s40s41;s42;d15;d16;d17;;s17;;s15s40;s16s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s44;s49;s50;/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;-11,-14.7321,0;-11,-12.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-10.134,-15.2321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-10.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-13.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-10.134,-16.2321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-10.134,-18.2321,0;-7.5,-2.5981,0;-10.134,-17.2321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-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;-11.433,-14.9821,0;-10.567,-12.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-9.701,-14.9821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-19.2321,0;-9.634,-19.2321,0;-10.134,-19.7321,0;-.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;-10.5,-13.7321,0;-11.5,-13.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-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;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;

Duplicates ChEBI187681_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187681_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187681_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187681_s0_p0.sdf

Formula	C₄₃H₇₀NO₁₀P
MW	792
InChIKey	YUJYLOOQZVROCE-JZOHUPIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6
logP	11.0323
PSA	181.49
MR	224.542
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.35059
PM7_Total_Energy_ev	-9543.90283
PM7_Electronic_Energy_ev	-130264.61638
PM7_Dipole_Debye	2.94176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	664.77
PM7_COSMO_Volue_cubic_ang	1108.89
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.8595533157083057
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C43H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,39-40H,3-4,6,8-9,14-15,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D	1S/C43H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,39-40H,3-4,6,8-9,14-15,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t39-,40+/m1/s1
AuxInfo	1/1/N:18,19,25,31,11,33,7,27,22,13,5,9,3,24,20,10,1,14,2,21,4,28,6,34,23,36,8,38,12,37,26,35,32,29,30,40,41,39,43,42,15,16,17,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:18,19,25,31,11,33,7,27,22,13,5,9,3,24,20,10,1,14,2,21,4,28,6,34,23,36,8,38,12,37,26,35,32,29,30,40,41,39,43,42,15,16,17,44,45,46,49,47,50,48,51,54,53,52,55/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s18;s12;s13;s14;s15;s16;s19;s26s30;s27s31;s28;s29;s34;s35;s36s37;;;;s17s39;s40s41;s42;d15;d16;d17;;s17;;s15s40;s16s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s44;s49;s50;/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;-11,-14.7321,0;-11,-12.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-10.134,-15.2321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-10.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-13.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-10.134,-16.2321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-10.134,-18.2321,0;-7.5,-2.5981,0;-10.134,-17.2321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-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;-11.433,-14.9821,0;-10.567,-12.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-9.701,-14.9821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-19.2321,0;-9.634,-19.2321,0;-10.134,-19.7321,0;-.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;-10.5,-13.7321,0;-11.5,-13.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-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;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;
Duplicates	ChEBI187681_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187681_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187681_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187681_s0_p0.sdf