CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185995_s0_p7 (100570)

Formula C₄₂H₇₄NO₈P

MW 752.02

InChIKey ARYYDBRIVTVIKR-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.51

logP 10.61

PSA 145.81

MR 220.168

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.35064

PM7_Total_Energy_ev -8884.52849

PM7_Electronic_Energy_ev -107406.72291

PM7_Dipole_Debye 7.48069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 776.88

PM7_COSMO_Volue_cubic_ang 1017.4

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 2.1378948746429707

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-heptadecanoyloxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/f/h43H

InChI_3D 1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,19-17-,23-21-,28-26-/t40-/m1/s1

AuxInfo 1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,34,15,36,1,37,2,16,4,35,6,18,33,8,31,10,29,20,27,24,25,21,22,38,39,40,41,42,11,12,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d11;d12;;;s11s40;s12s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s43;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-11.134,-20.9641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-11.134,-19.9641,0;-7.5,-2.5981,0;-11.134,-6.9641,0;-11.134,-18.9641,0;-11.134,-7.9641,0;-11.134,-17.9641,0;-11.134,-8.9641,0;-11.134,-16.9641,0;-11.134,-9.9641,0;-11.134,-15.9641,0;-11.134,-10.9641,0;-11.134,-14.9641,0;-11.134,-11.9641,0;-11.134,-13.9641,0;-11.134,-12.9641,0;-18,-3.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-15,-4.4641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-20.9641,0;-11.634,-20.9641,0;-11.134,-21.4641,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-11.634,-19.9641,0;-10.634,-19.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-11.634,-18.9641,0;-10.634,-18.9641,0;-10.634,-7.9641,0;-11.634,-7.9641,0;-11.634,-17.9641,0;-10.634,-17.9641,0;-10.634,-8.9641,0;-11.634,-8.9641,0;-11.634,-16.9641,0;-10.634,-16.9641,0;-10.634,-9.9641,0;-11.634,-9.9641,0;-11.634,-15.9641,0;-10.634,-15.9641,0;-10.634,-10.9641,0;-11.634,-10.9641,0;-11.634,-14.9641,0;-10.634,-14.9641,0;-10.634,-11.9641,0;-11.634,-11.9641,0;-11.634,-13.9641,0;-10.634,-13.9641,0;-10.634,-12.9641,0;-11.634,-12.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;

Duplicates ChEBI185995_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p7.sdf

Formula	C₄₂H₇₄NO₈P
MW	752.02
InChIKey	ARYYDBRIVTVIKR-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.51
logP	10.61
PSA	145.81
MR	220.168
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.35064
PM7_Total_Energy_ev	-8884.52849
PM7_Electronic_Energy_ev	-107406.72291
PM7_Dipole_Debye	7.48069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	776.88
PM7_COSMO_Volue_cubic_ang	1017.4
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	2.1378948746429707
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-heptadecanoyloxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D	1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,19-17-,23-21-,28-26-/t40-/m1/s1
AuxInfo	1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,34,15,36,1,37,2,16,4,35,6,18,33,8,31,10,29,20,27,24,25,21,22,38,39,40,41,42,11,12,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d11;d12;;;s11s40;s12s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s43;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-11.134,-20.9641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-11.134,-19.9641,0;-7.5,-2.5981,0;-11.134,-6.9641,0;-11.134,-18.9641,0;-11.134,-7.9641,0;-11.134,-17.9641,0;-11.134,-8.9641,0;-11.134,-16.9641,0;-11.134,-9.9641,0;-11.134,-15.9641,0;-11.134,-10.9641,0;-11.134,-14.9641,0;-11.134,-11.9641,0;-11.134,-13.9641,0;-11.134,-12.9641,0;-18,-3.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-15,-4.4641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-20.9641,0;-11.634,-20.9641,0;-11.134,-21.4641,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-11.634,-19.9641,0;-10.634,-19.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-11.634,-18.9641,0;-10.634,-18.9641,0;-10.634,-7.9641,0;-11.634,-7.9641,0;-11.634,-17.9641,0;-10.634,-17.9641,0;-10.634,-8.9641,0;-11.634,-8.9641,0;-11.634,-16.9641,0;-10.634,-16.9641,0;-10.634,-9.9641,0;-11.634,-9.9641,0;-11.634,-15.9641,0;-10.634,-15.9641,0;-10.634,-10.9641,0;-11.634,-10.9641,0;-11.634,-14.9641,0;-10.634,-14.9641,0;-10.634,-11.9641,0;-11.634,-11.9641,0;-11.634,-13.9641,0;-10.634,-13.9641,0;-10.634,-12.9641,0;-11.634,-12.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
Duplicates	ChEBI185995_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p7.sdf