CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188320_s0_p7 (102666)

Formula C₃₅H₆₄NO₈P

MW 657.87

InChIKey QHMYCULCBPDQHX-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

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 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.36

logP 8.3273

PSA 145.81

MR 187.467

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.65936

PM7_Total_Energy_ev -7890.47634

PM7_Electronic_Energy_ev -99979.25385

PM7_Dipole_Debye 9.70596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 565.83

PM7_COSMO_Volue_cubic_ang 922.65

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 9.314

PM7_Global_Hardness_ev 4.657

PM7_Global_Softness_ev 0.21473051320592657

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.16425

PM7_Electrophilicity_ev 1.9029525445565816

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-dodecanoyloxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/f/h36H

InChI_3D 1S/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/p+1/b13-11-,16-15-,20-18-/t33-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,12,2,1,11,3,29,5,27,13,25,19,21,22,15,16,31,32,33,34,35,7,8,36,37,38,39,40,41,43,44,42,45/E:(39,40)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d7;d8;;;s7s33;s8s35;s32;s34;d39s40s43s44;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;s36;s36;s36;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,4.2321,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,15.2321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;6.866,14.2321,0;1.5,2.5981,0;-2,-3.4641,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,13.2321,0;6.866,7.2321,0;6.866,12.2321,0;6.866,8.2321,0;6.866,11.2321,0;6.866,9.2321,0;6.866,10.2321,0;6,-4.2679,0;6,-3.2679,0;6,2.7321,0;6,.7321,0;6,1.7321,0;6,-5.2679,0;7.7321,3.7321,0;5,3.4641,0;5,-1.2679,0;7,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-2.2679,0;6,-.2679,0;6,-1.2679,0;.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;7.366,15.2321,0;6.366,15.2321,0;6.866,15.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,14.2321,0;7.366,14.2321,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,13.2321,0;7.366,13.2321,0;7.366,7.2321,0;6.366,7.2321,0;6.366,12.2321,0;7.366,12.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,11.2321,0;7.366,11.2321,0;7.366,9.2321,0;6.366,9.2321,0;6.366,10.2321,0;7.366,10.2321,0;5.5,-4.2679,0;6.5,-4.2679,0;6.5,-3.2679,0;5.5,-3.2679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;

Duplicates ChEBI188320_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p7.sdf

Formula	C₃₅H₆₄NO₈P
MW	657.87
InChIKey	QHMYCULCBPDQHX-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
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	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.36
logP	8.3273
PSA	145.81
MR	187.467
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.65936
PM7_Total_Energy_ev	-7890.47634
PM7_Electronic_Energy_ev	-99979.25385
PM7_Dipole_Debye	9.70596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	565.83
PM7_COSMO_Volue_cubic_ang	922.65
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	9.314
PM7_Global_Hardness_ev	4.657
PM7_Global_Softness_ev	0.21473051320592657
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.16425
PM7_Electrophilicity_ev	1.9029525445565816
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-dodecanoyloxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/f/h36H
InChI_3D	1S/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/p+1/b13-11-,16-15-,20-18-/t33-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,12,2,1,11,3,29,5,27,13,25,19,21,22,15,16,31,32,33,34,35,7,8,36,37,38,39,40,41,43,44,42,45/E:(39,40)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28s29;;s31;;;s33s34;s31;d7;d8;;;s7s33;s8s35;s32;s34;d39s40s43s44;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;s36;s36;s36;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,4.2321,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,15.2321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;6.866,14.2321,0;1.5,2.5981,0;-2,-3.4641,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,13.2321,0;6.866,7.2321,0;6.866,12.2321,0;6.866,8.2321,0;6.866,11.2321,0;6.866,9.2321,0;6.866,10.2321,0;6,-4.2679,0;6,-3.2679,0;6,2.7321,0;6,.7321,0;6,1.7321,0;6,-5.2679,0;7.7321,3.7321,0;5,3.4641,0;5,-1.2679,0;7,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-2.2679,0;6,-.2679,0;6,-1.2679,0;.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;7.366,15.2321,0;6.366,15.2321,0;6.866,15.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,14.2321,0;7.366,14.2321,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,13.2321,0;7.366,13.2321,0;7.366,7.2321,0;6.366,7.2321,0;6.366,12.2321,0;7.366,12.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,11.2321,0;7.366,11.2321,0;7.366,9.2321,0;6.366,9.2321,0;6.366,10.2321,0;7.366,10.2321,0;5.5,-4.2679,0;6.5,-4.2679,0;6.5,-3.2679,0;5.5,-3.2679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;
Duplicates	ChEBI188320_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188320_s0_p7.sdf