CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190183_s0_p0 (104276)

Formula C₄₄H₇₂NO₁₀P

MW 806.03

InChIKey VHYFFLCGQMNZNB-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

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 6.49

logP 11.4224

PSA 181.49

MR 229.349

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -506.3412

PM7_Total_Energy_ev -9693.76123

PM7_Electronic_Energy_ev -128557.03661

PM7_Dipole_Debye 1.92458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 741.62

PM7_COSMO_Volue_cubic_ang 1154.35

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.9181061201736886

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC

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

InChI 1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t40-,41+/m1/s1

AuxInfo 1/1/N:18,19,25,31,11,35,9,36,23,32,7,27,5,13,21,14,3,1,20,2,4,22,28,6,8,33,24,37,10,39,12,38,26,34,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:18,19,25,31,11,35,9,36,23,32,7,27,5,13,21,14,3,1,20,2,4,22,28,6,8,33,24,37,10,39,12,38,26,34,29,30,41,42,40,44,43,15,16,17,45,46,47,50,48,51,49,52,55,54,53,56/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15s26;s16;s19;s27;s28;s30;s31;s32s35;s33;s34;s37s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;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;s42;s43;s44;s45;s45;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,-6.5359,0;9.134,-6.0359,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;10,-12.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,-7.5359,0;9.134,-5.0359,0;6.5,4.3301,0;9.134,.9641,0;10,-11.5359,0;10,-8.5359,0;9.134,-4.0359,0;9.134,-.0359,0;10,-10.5359,0;10,-9.5359,0;9.134,-3.0359,0;9.134,-1.0359,0;9.134,-2.0359,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;11.5,-.4019,0;14,3.4641,0;11.5,1.3301,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,-6.2859,0;8.701,-6.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-12.5359,0;10.5,-12.5359,0;10,-13.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,-7.5359,0;10.5,-7.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;10.5,-11.5359,0;9.5,-11.5359,0;9.5,-8.5359,0;10.5,-8.5359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-.0359,0;9.634,-.0359,0;10.5,-10.5359,0;9.5,-10.5359,0;9.5,-9.5359,0;10.5,-9.5359,0;9.634,-3.0359,0;8.634,-3.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-2.0359,0;8.634,-2.0359,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,.4641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;11,1.3301,0;13.433,4.7141,0;

Duplicates ChEBI190183_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190183_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190183_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190183_s0_p0.sdf

Formula	C₄₄H₇₂NO₁₀P
MW	806.03
InChIKey	VHYFFLCGQMNZNB-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
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	6.49
logP	11.4224
PSA	181.49
MR	229.349
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-506.3412
PM7_Total_Energy_ev	-9693.76123
PM7_Electronic_Energy_ev	-128557.03661
PM7_Dipole_Debye	1.92458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	741.62
PM7_COSMO_Volue_cubic_ang	1154.35
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.9181061201736886
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t40-,41+/m1/s1
AuxInfo	1/1/N:18,19,25,31,11,35,9,36,23,32,7,27,5,13,21,14,3,1,20,2,4,22,28,6,8,33,24,37,10,39,12,38,26,34,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:18,19,25,31,11,35,9,36,23,32,7,27,5,13,21,14,3,1,20,2,4,22,28,6,8,33,24,37,10,39,12,38,26,34,29,30,41,42,40,44,43,15,16,17,45,46,47,50,48,51,49,52,55,54,53,56/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15s26;s16;s19;s27;s28;s30;s31;s32s35;s33;s34;s37s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;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;s42;s43;s44;s45;s45;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,-6.5359,0;9.134,-6.0359,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;10,-12.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,-7.5359,0;9.134,-5.0359,0;6.5,4.3301,0;9.134,.9641,0;10,-11.5359,0;10,-8.5359,0;9.134,-4.0359,0;9.134,-.0359,0;10,-10.5359,0;10,-9.5359,0;9.134,-3.0359,0;9.134,-1.0359,0;9.134,-2.0359,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;11.5,-.4019,0;14,3.4641,0;11.5,1.3301,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,-6.2859,0;8.701,-6.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-12.5359,0;10.5,-12.5359,0;10,-13.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,-7.5359,0;10.5,-7.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;10.5,-11.5359,0;9.5,-11.5359,0;9.5,-8.5359,0;10.5,-8.5359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-.0359,0;9.634,-.0359,0;10.5,-10.5359,0;9.5,-10.5359,0;9.5,-9.5359,0;10.5,-9.5359,0;9.634,-3.0359,0;8.634,-3.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-2.0359,0;8.634,-2.0359,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,.4641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;11,1.3301,0;13.433,4.7141,0;
Duplicates	ChEBI190183_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190183_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190183_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190183_s0_p0.sdf