CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190178_s0_p0 (104267)

Formula C₄₄H₇₀NO₁₀P

MW 804.01

InChIKey YNEOLADFAMAJRL-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 125

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 5.84

logP 11.1984

PSA 181.49

MR 228.875

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.87166

PM7_Total_Energy_ev -9666.08899

PM7_Electronic_Energy_ev -129858.19087

PM7_Dipole_Debye 2.85007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 720.34

PM7_COSMO_Volue_cubic_ang 1126.49

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.927158352402746

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=C/C/C=CC/C=CC/C=CCC

InChI 1/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,40-41H,3-4,6,8-10,15-16,20,24-25,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,40-41H,3-4,6,8-10,15-16,20,24-25,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41+/m1/s1

AuxInfo 1/1/N:20,21,28,34,13,39,9,37,24,31,5,16,3,12,22,27,1,8,2,23,7,4,6,26,25,11,10,15,14,30,29,36,35,38,32,33,41,42,40,44,43,17,18,19,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:20,21,28,34,13,39,9,37,24,31,5,16,3,12,22,27,1,8,2,23,7,4,6,26,25,11,10,15,14,30,29,36,35,38,32,33,41,42,40,44,43,17,18,19,45,46,47,50,48,51,49,52,55,54,53,56/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29s32;s30;s31;s33s36;s34s37;;;;s19s40;s41s42;s43;d17;d18;d19;;s19;;s17s41;s18s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s42;s43;s44;s45;s45;s50;s51;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12,7.2679,0;-12.866,7.7679,0;-1.5,4.3301,0;-5,-1.7321,0;-12,5.2679,0;-12.866,9.7679,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,4.7679,0;-13.732,10.2679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-13.732,15.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,6.2679,0;-12.866,8.7679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,3.7679,0;-13.732,11.2679,0;-8.5,-2.5981,0;-11.134,.7679,0;-13.732,14.2679,0;-7.5,-2.5981,0;-11.134,2.7679,0;-13.732,12.2679,0;-11.134,1.7679,0;-13.732,13.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.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;-11.567,7.5179,0;-13.299,7.5179,0;-2,4.3301,0;-5.25,-1.299,0;-12.433,5.0179,0;-12.433,10.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,5.0179,0;-14.1651,10.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.232,15.2679,0;-14.232,15.2679,0;-13.732,15.7679,0;-.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;-12.5,6.2679,0;-11.5,6.2679,0;-12.366,8.7679,0;-13.366,8.7679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,3.7679,0;-10.634,3.7679,0;-13.232,11.2679,0;-14.232,11.2679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-14.232,14.2679,0;-13.232,14.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,2.7679,0;-10.634,2.7679,0;-13.232,12.2679,0;-14.232,12.2679,0;-10.634,1.7679,0;-11.634,1.7679,0;-14.232,13.2679,0;-13.232,13.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;

Duplicates ChEBI190178_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190178_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190178_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190178_s0_p0.sdf

Formula	C₄₄H₇₀NO₁₀P
MW	804.01
InChIKey	YNEOLADFAMAJRL-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	125
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	5.84
logP	11.1984
PSA	181.49
MR	228.875
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.87166
PM7_Total_Energy_ev	-9666.08899
PM7_Electronic_Energy_ev	-129858.19087
PM7_Dipole_Debye	2.85007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	720.34
PM7_COSMO_Volue_cubic_ang	1126.49
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.927158352402746
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=C/C/C=CC/C=CC/C=CCC
InChI	1/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,40-41H,3-4,6,8-10,15-16,20,24-25,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,40-41H,3-4,6,8-10,15-16,20,24-25,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41+/m1/s1
AuxInfo	1/1/N:20,21,28,34,13,39,9,37,24,31,5,16,3,12,22,27,1,8,2,23,7,4,6,26,25,11,10,15,14,30,29,36,35,38,32,33,41,42,40,44,43,17,18,19,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:20,21,28,34,13,39,9,37,24,31,5,16,3,12,22,27,1,8,2,23,7,4,6,26,25,11,10,15,14,30,29,36,35,38,32,33,41,42,40,44,43,17,18,19,45,46,47,50,48,51,49,52,55,54,53,56/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29s32;s30;s31;s33s36;s34s37;;;;s19s40;s41s42;s43;d17;d18;d19;;s19;;s17s41;s18s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s42;s43;s44;s45;s45;s50;s51;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12,7.2679,0;-12.866,7.7679,0;-1.5,4.3301,0;-5,-1.7321,0;-12,5.2679,0;-12.866,9.7679,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,4.7679,0;-13.732,10.2679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-13.732,15.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,6.2679,0;-12.866,8.7679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,3.7679,0;-13.732,11.2679,0;-8.5,-2.5981,0;-11.134,.7679,0;-13.732,14.2679,0;-7.5,-2.5981,0;-11.134,2.7679,0;-13.732,12.2679,0;-11.134,1.7679,0;-13.732,13.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.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;-11.567,7.5179,0;-13.299,7.5179,0;-2,4.3301,0;-5.25,-1.299,0;-12.433,5.0179,0;-12.433,10.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,5.0179,0;-14.1651,10.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.232,15.2679,0;-14.232,15.2679,0;-13.732,15.7679,0;-.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;-12.5,6.2679,0;-11.5,6.2679,0;-12.366,8.7679,0;-13.366,8.7679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,3.7679,0;-10.634,3.7679,0;-13.232,11.2679,0;-14.232,11.2679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-14.232,14.2679,0;-13.232,14.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,2.7679,0;-10.634,2.7679,0;-13.232,12.2679,0;-14.232,12.2679,0;-10.634,1.7679,0;-11.634,1.7679,0;-14.232,13.2679,0;-13.232,13.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;
Duplicates	ChEBI190178_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190178_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190178_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190178_s0_p0.sdf