CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194570_s0_p0 (107742)

Formula C₄₃H₈₂NO₁₀P

MW 804.1

InChIKey CMYXIUIAXHLISA-JZOHUPIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 46

Unbranched_Chain 21

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 10.33

logP 12.3763

PSA 181.49

MR 227.386

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -651.33788

PM7_Total_Energy_ev -9710.49801

PM7_Electronic_Energy_ev -118458.96088

PM7_Dipole_Debye 2.61994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 831.75

PM7_COSMO_Volue_cubic_ang 1107.15

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 3.026878060476137

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(~{Z})-docos-13-enoyl]oxy-3-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C43H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,39-40H,3-16,19-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H

InChI_3D 1S/C43H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,39-40H,3-16,19-38,44H2,1-2H3,(H,47,48)(H,49,50)/b18-17-/t39-,40+/m1/s1

AuxInfo 1/1/N:6,7,12,13,18,19,24,25,26,30,20,34,14,37,8,38,1,2,9,15,21,27,31,36,35,32,33,28,29,22,23,16,17,10,11,40,41,39,43,42,3,4,5,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:6,7,12,13,18,19,24,25,26,30,20,34,14,37,8,38,1,2,9,15,21,27,31,36,35,32,33,28,29,22,23,16,17,10,11,40,41,39,43,42,3,4,5,44,45,46,49,47,50,48,51,54,53,52,55/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31s33;s32;s34;s36s37;;;;s5s39;s40s41;s42;d3;d4;d5;;s5;;s3s40;s4s43;s39;s41;d48s50s53s54;s1;s2;s6;s6;s6;s7;s7;s7;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;s44;s44;s49;s50;/rC:;-.5,-.866,0;-14.866,-2.5,0;-12.5,-.866,0;-11,2,0;-4,6.9282,0;-14.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-14.866,-3.5,0;-11.5,-.866,0;-3.5,6.0622,0;-14.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-14.866,-4.5,0;-10.5,-.866,0;-3,5.1962,0;-14.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-14.866,-5.5,0;-9.5,-.866,0;-2.5,4.3301,0;-14.866,-13.5,0;-2,3.4641,0;-4.5,-.866,0;-14.866,-6.5,0;-8.5,-.866,0;-14.866,-12.5,0;-5.5,-.866,0;-14.866,-7.5,0;-7.5,-.866,0;-14.866,-11.5,0;-6.5,-.866,0;-14.866,-8.5,0;-14.866,-10.5,0;-14.866,-9.5,0;-12,3,0;-14,-1,0;-14,1,0;-11,3,0;-14,0,0;-10,3,0;-15.732,-2,0;-13,-1.7321,0;-10.134,1.5,0;-14,4,0;-11.866,1.5,0;-15,3,0;-14,-2,0;-13,0,0;-13,3,0;-14,2,0;-14,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.366,-16.5,0;-14.366,-16.5,0;-14.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-15.366,-3.5,0;-14.366,-3.5,0;-11.5,-1.366,0;-11.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.366,-15.5,0;-15.366,-15.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-15.366,-4.5,0;-14.366,-4.5,0;-10.5,-1.366,0;-10.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.366,-14.5,0;-15.366,-14.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-15.366,-5.5,0;-14.366,-5.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.366,-13.5,0;-15.366,-13.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-15.366,-6.5,0;-14.366,-6.5,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,-12.5,0;-15.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-15.366,-7.5,0;-14.366,-7.5,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,-11.5,0;-15.366,-11.5,0;-6.5,-.366,0;-6.5,-1.366,0;-15.366,-8.5,0;-14.366,-8.5,0;-14.366,-10.5,0;-15.366,-10.5,0;-15.366,-9.5,0;-14.366,-9.5,0;-12,3.5,0;-12,2.5,0;-14.5,-1,0;-13.5,-1,0;-13.5,1,0;-14.5,1,0;-11,3.5,0;-14.5,0,0;-9.75,2.567,0;-9.75,3.433,0;-11.866,1,0;-15.25,3.433,0;

Duplicates ChEBI194570_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194570_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194570_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194570_s0_p0.sdf

Formula	C₄₃H₈₂NO₁₀P
MW	804.1
InChIKey	CMYXIUIAXHLISA-JZOHUPIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	46
Unbranched_Chain	21
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	10.33
logP	12.3763
PSA	181.49
MR	227.386
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-651.33788
PM7_Total_Energy_ev	-9710.49801
PM7_Electronic_Energy_ev	-118458.96088
PM7_Dipole_Debye	2.61994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	831.75
PM7_COSMO_Volue_cubic_ang	1107.15
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	3.026878060476137
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(~{Z})-docos-13-enoyl]oxy-3-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C43H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,39-40H,3-16,19-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D	1S/C43H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,39-40H,3-16,19-38,44H2,1-2H3,(H,47,48)(H,49,50)/b18-17-/t39-,40+/m1/s1
AuxInfo	1/1/N:6,7,12,13,18,19,24,25,26,30,20,34,14,37,8,38,1,2,9,15,21,27,31,36,35,32,33,28,29,22,23,16,17,10,11,40,41,39,43,42,3,4,5,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:6,7,12,13,18,19,24,25,26,30,20,34,14,37,8,38,1,2,9,15,21,27,31,36,35,32,33,28,29,22,23,16,17,10,11,40,41,39,43,42,3,4,5,44,45,46,49,47,50,48,51,54,53,52,55/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31s33;s32;s34;s36s37;;;;s5s39;s40s41;s42;d3;d4;d5;;s5;;s3s40;s4s43;s39;s41;d48s50s53s54;s1;s2;s6;s6;s6;s7;s7;s7;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;s44;s44;s49;s50;/rC:;-.5,-.866,0;-14.866,-2.5,0;-12.5,-.866,0;-11,2,0;-4,6.9282,0;-14.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-14.866,-3.5,0;-11.5,-.866,0;-3.5,6.0622,0;-14.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-14.866,-4.5,0;-10.5,-.866,0;-3,5.1962,0;-14.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-14.866,-5.5,0;-9.5,-.866,0;-2.5,4.3301,0;-14.866,-13.5,0;-2,3.4641,0;-4.5,-.866,0;-14.866,-6.5,0;-8.5,-.866,0;-14.866,-12.5,0;-5.5,-.866,0;-14.866,-7.5,0;-7.5,-.866,0;-14.866,-11.5,0;-6.5,-.866,0;-14.866,-8.5,0;-14.866,-10.5,0;-14.866,-9.5,0;-12,3,0;-14,-1,0;-14,1,0;-11,3,0;-14,0,0;-10,3,0;-15.732,-2,0;-13,-1.7321,0;-10.134,1.5,0;-14,4,0;-11.866,1.5,0;-15,3,0;-14,-2,0;-13,0,0;-13,3,0;-14,2,0;-14,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.366,-16.5,0;-14.366,-16.5,0;-14.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-15.366,-3.5,0;-14.366,-3.5,0;-11.5,-1.366,0;-11.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.366,-15.5,0;-15.366,-15.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-15.366,-4.5,0;-14.366,-4.5,0;-10.5,-1.366,0;-10.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.366,-14.5,0;-15.366,-14.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-15.366,-5.5,0;-14.366,-5.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.366,-13.5,0;-15.366,-13.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-15.366,-6.5,0;-14.366,-6.5,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,-12.5,0;-15.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-15.366,-7.5,0;-14.366,-7.5,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,-11.5,0;-15.366,-11.5,0;-6.5,-.366,0;-6.5,-1.366,0;-15.366,-8.5,0;-14.366,-8.5,0;-14.366,-10.5,0;-15.366,-10.5,0;-15.366,-9.5,0;-14.366,-9.5,0;-12,3.5,0;-12,2.5,0;-14.5,-1,0;-13.5,-1,0;-13.5,1,0;-14.5,1,0;-11,3.5,0;-14.5,0,0;-9.75,2.567,0;-9.75,3.433,0;-11.866,1,0;-15.25,3.433,0;
Duplicates	ChEBI194570_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194570_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194570_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194570_s0_p0.sdf