CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190847_s0_p0 (104730)

Formula C₃₉H₇₂NO₈P

MW 713.97

InChIKey LDZPTHJGVVQFQZ-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11

logP 11.3048

PSA 144.19

MR 205.438

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.75749

PM7_Total_Energy_ev -8491.27352

PM7_Electronic_Energy_ev -111685.10381

PM7_Dipole_Debye 3.80606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 650.71

PM7_COSMO_Volue_cubic_ang 1026.89

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.802966490881125

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37H,3-10,12,14-16,19-21,23,25-36,40H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37H,3-10,12,14-16,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-,24-22-/t37-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,34,2,1,33,11,31,3,29,5,27,13,25,19,21,22,15,16,35,36,37,38,39,7,8,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,34,2,1,33,11,31,3,29,5,27,13,25,19,21,22,15,16,35,36,37,38,39,7,8,40,41,42,44,43,45,47,48,46,49/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d7;d8;;;s7s37;s8s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s40;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,.9641,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,-14.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,-.0359,0;3.5,2.5981,0;-1,-5.1962,0;6.866,-13.0359,0;1.5,2.5981,0;-2,-3.4641,0;6.866,-1.0359,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,-12.0359,0;6.866,-2.0359,0;6.866,-11.0359,0;6.866,-3.0359,0;6.866,-10.0359,0;6.866,-4.0359,0;6.866,-9.0359,0;6.866,-5.0359,0;6.866,-8.0359,0;6.866,-6.0359,0;6.866,-7.0359,0;3,6.4641,0;4,6.4641,0;6,2.4641,0;6,4.4641,0;6,3.4641,0;2,6.4641,0;7.7321,1.4641,0;5,1.7321,0;6,7.4641,0;7,6.4641,0;6,1.4641,0;5,3.4641,0;5,6.4641,0;6,5.4641,0;6,6.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.366,-14.0359,0;6.366,-14.0359,0;6.866,-14.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.366,-.0359,0;6.366,-.0359,0;3.5,2.0981,0;3.5,3.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,-13.0359,0;7.366,-13.0359,0;1.5,3.0981,0;1.5,2.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,-1.0359,0;6.366,-1.0359,0;2.5,2.0981,0;2.5,3.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,-12.0359,0;7.366,-12.0359,0;7.366,-2.0359,0;6.366,-2.0359,0;6.366,-11.0359,0;7.366,-11.0359,0;7.366,-3.0359,0;6.366,-3.0359,0;6.366,-10.0359,0;7.366,-10.0359,0;7.366,-4.0359,0;6.366,-4.0359,0;6.366,-9.0359,0;7.366,-9.0359,0;7.366,-5.0359,0;6.366,-5.0359,0;6.366,-8.0359,0;7.366,-8.0359,0;7.366,-6.0359,0;6.366,-6.0359,0;6.366,-7.0359,0;7.366,-7.0359,0;3,5.9641,0;3,6.9641,0;4,6.9641,0;4,5.9641,0;6.5,2.4641,0;5.5,2.4641,0;5.5,4.4641,0;6.5,4.4641,0;6.5,3.4641,0;1.75,6.0311,0;1.75,6.8971,0;7.25,6.8971,0;

Duplicates ChEBI190847_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190847_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190847_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190847_s0_p0.sdf

Formula	C₃₉H₇₂NO₈P
MW	713.97
InChIKey	LDZPTHJGVVQFQZ-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11
logP	11.3048
PSA	144.19
MR	205.438
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.75749
PM7_Total_Energy_ev	-8491.27352
PM7_Electronic_Energy_ev	-111685.10381
PM7_Dipole_Debye	3.80606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	650.71
PM7_COSMO_Volue_cubic_ang	1026.89
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.802966490881125
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37H,3-10,12,14-16,19-21,23,25-36,40H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37H,3-10,12,14-16,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-,24-22-/t37-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,34,2,1,33,11,31,3,29,5,27,13,25,19,21,22,15,16,35,36,37,38,39,7,8,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,34,2,1,33,11,31,3,29,5,27,13,25,19,21,22,15,16,35,36,37,38,39,7,8,40,41,42,44,43,45,47,48,46,49/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d7;d8;;;s7s37;s8s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s40;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,.9641,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,-14.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,-.0359,0;3.5,2.5981,0;-1,-5.1962,0;6.866,-13.0359,0;1.5,2.5981,0;-2,-3.4641,0;6.866,-1.0359,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,-12.0359,0;6.866,-2.0359,0;6.866,-11.0359,0;6.866,-3.0359,0;6.866,-10.0359,0;6.866,-4.0359,0;6.866,-9.0359,0;6.866,-5.0359,0;6.866,-8.0359,0;6.866,-6.0359,0;6.866,-7.0359,0;3,6.4641,0;4,6.4641,0;6,2.4641,0;6,4.4641,0;6,3.4641,0;2,6.4641,0;7.7321,1.4641,0;5,1.7321,0;6,7.4641,0;7,6.4641,0;6,1.4641,0;5,3.4641,0;5,6.4641,0;6,5.4641,0;6,6.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.366,-14.0359,0;6.366,-14.0359,0;6.866,-14.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.366,-.0359,0;6.366,-.0359,0;3.5,2.0981,0;3.5,3.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,-13.0359,0;7.366,-13.0359,0;1.5,3.0981,0;1.5,2.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,-1.0359,0;6.366,-1.0359,0;2.5,2.0981,0;2.5,3.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,-12.0359,0;7.366,-12.0359,0;7.366,-2.0359,0;6.366,-2.0359,0;6.366,-11.0359,0;7.366,-11.0359,0;7.366,-3.0359,0;6.366,-3.0359,0;6.366,-10.0359,0;7.366,-10.0359,0;7.366,-4.0359,0;6.366,-4.0359,0;6.366,-9.0359,0;7.366,-9.0359,0;7.366,-5.0359,0;6.366,-5.0359,0;6.366,-8.0359,0;7.366,-8.0359,0;7.366,-6.0359,0;6.366,-6.0359,0;6.366,-7.0359,0;7.366,-7.0359,0;3,5.9641,0;3,6.9641,0;4,6.9641,0;4,5.9641,0;6.5,2.4641,0;5.5,2.4641,0;5.5,4.4641,0;6.5,4.4641,0;6.5,3.4641,0;1.75,6.0311,0;1.75,6.8971,0;7.25,6.8971,0;
Duplicates	ChEBI190847_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190847_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190847_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190847_s0_p0.sdf