CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191544_s0_p0 (105334)

Formula C₄₁H₇₈NO₁₀P

MW 776.04

InChIKey NKZWGEOQHLXNDU-NZXRQGFGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 44

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 9.34

logP 11.5961

PSA 181.49

MR 217.772

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.98424

PM7_Total_Energy_ev -9410.58317

PM7_Electronic_Energy_ev -124414.90091

PM7_Dipole_Debye 5.8777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 729.96

PM7_COSMO_Volue_cubic_ang 1105.25

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.8209745180589407

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-pentadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

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

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

InChI 1/C41H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/f/h45,47H

InChI_3D 1S/C41H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-17-/t37-,38+/m1/s1

AuxInfo 1/1/N:6,7,12,13,18,19,24,25,26,30,20,33,14,35,8,36,1,2,9,15,21,34,27,32,31,28,29,22,23,16,17,10,11,38,39,37,41,40,3,4,5,42,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:6,7,12,13,18,19,24,25,26,30,20,33,14,35,8,36,1,2,9,15,21,34,27,32,31,28,29,22,23,16,17,10,11,38,39,37,41,40,3,4,5,42,43,44,47,45,48,46,49,52,51,50,53/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30;s32;s33;s34s35;;;;s5s37;s38s39;s40;d3;d4;d5;;s5;;s3s38;s4s41;s37;s39;d46s48s51s52;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;s41;s42;s42;s47;s48;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-9,2,0;-4,6.9282,0;-12.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-13.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-12.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-11.5,0;-12.866,-8.5,0;-12.866,-10.5,0;-12.866,-9.5,0;-10,3,0;-12,-1,0;-12,1,0;-9,3,0;-12,0,0;-8,3,0;-13.732,-2,0;-11,-1.7321,0;-8.134,1.5,0;-12,4,0;-9.866,1.5,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-16.5,0;-12.366,-16.5,0;-12.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-15.5,0;-13.366,-15.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-14.5,0;-13.366,-14.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-13.5,0;-13.366,-13.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-10,3.5,0;-10,2.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-9,3.5,0;-12.5,0,0;-7.75,2.567,0;-7.75,3.433,0;-9.866,1,0;-13.25,3.433,0;

Duplicates ChEBI191544_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191544_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191544_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191544_s0_p0.sdf

Formula	C₄₁H₇₈NO₁₀P
MW	776.04
InChIKey	NKZWGEOQHLXNDU-NZXRQGFGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	44
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	9.34
logP	11.5961
PSA	181.49
MR	217.772
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.98424
PM7_Total_Energy_ev	-9410.58317
PM7_Electronic_Energy_ev	-124414.90091
PM7_Dipole_Debye	5.8777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	729.96
PM7_COSMO_Volue_cubic_ang	1105.25
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.8209745180589407
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-pentadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C41H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/f/h45,47H
InChI_3D	1S/C41H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-17-/t37-,38+/m1/s1
AuxInfo	1/1/N:6,7,12,13,18,19,24,25,26,30,20,33,14,35,8,36,1,2,9,15,21,34,27,32,31,28,29,22,23,16,17,10,11,38,39,37,41,40,3,4,5,42,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:6,7,12,13,18,19,24,25,26,30,20,33,14,35,8,36,1,2,9,15,21,34,27,32,31,28,29,22,23,16,17,10,11,38,39,37,41,40,3,4,5,42,43,44,47,45,48,46,49,52,51,50,53/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30;s32;s33;s34s35;;;;s5s37;s38s39;s40;d3;d4;d5;;s5;;s3s38;s4s41;s37;s39;d46s48s51s52;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;s41;s42;s42;s47;s48;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-9,2,0;-4,6.9282,0;-12.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-13.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-12.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-11.5,0;-12.866,-8.5,0;-12.866,-10.5,0;-12.866,-9.5,0;-10,3,0;-12,-1,0;-12,1,0;-9,3,0;-12,0,0;-8,3,0;-13.732,-2,0;-11,-1.7321,0;-8.134,1.5,0;-12,4,0;-9.866,1.5,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-16.5,0;-12.366,-16.5,0;-12.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-15.5,0;-13.366,-15.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-14.5,0;-13.366,-14.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-13.5,0;-13.366,-13.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-10,3.5,0;-10,2.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-9,3.5,0;-12.5,0,0;-7.75,2.567,0;-7.75,3.433,0;-9.866,1,0;-13.25,3.433,0;
Duplicates	ChEBI191544_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191544_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191544_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191544_s0_p0.sdf