CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188171_s0 (102524)

Formula C₂₈H₅₄NO₇P

MW 547.71

InChIKey ICPPVEDRGDADTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.588

PSA 101.1

MR 152.502

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.15712

PM7_Total_Energy_ev -6598.86805

PM7_Electronic_Energy_ev -70425.83856

PM7_Dipole_Debye 15.52031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.109

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 569.27

PM7_COSMO_Volue_cubic_ang 756.91

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.109

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 2.616490655781946

OPENEYE_Name [(2~{R})-2-acetoxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCC)CC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3

InChI_3D 1S/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3/p+1/b11-10-,14-13-/t28-/m1/s1

AuxInfo 1/0/N:7,6,8,9,10,14,17,15,12,3,1,11,2,4,13,16,18,19,20,21,22,23,24,25,26,27,5,28,29,31,30,32,34,35,36,33,37/E:(3,4,5)(31,32)/CRV:29+1,31-1/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;;;s1s2;s3;s4;s7;s12;s13;s14s15;s16;s18;s19;s20;s21;;s22;s23;;;s26s27;s8s9s10s23;;d5;;s5s28;s24s26;s25;s27;s30d32s35s36;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.634,4.0981,0;9.634,5.0981,0;2,-5.1962,0;18.5,2.5981,0;17.5,1.5981,0;17.5,3.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;3.5,2.5981,0;4.5,2.5981,0;5.5,2.5981,0;6.5,2.5981,0;16.5,2.5981,0;7.5,2.5981,0;15.5,2.5981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;17.5,2.5981,0;13.5,3.5981,0;8.7679,3.5981,0;13.5,1.5981,0;10.5,3.5981,0;8.5,2.5981,0;14.5,2.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.134,5.0981,0;10.134,5.0981,0;9.634,5.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;18.5,2.0981,0;18.5,3.0981,0;19,2.5981,0;18,1.5981,0;17,1.5981,0;17.5,1.0981,0;17,3.5981,0;18,3.5981,0;17.5,4.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,3.0981,0;2.5,2.0981,0;3.5,3.0981,0;3.5,2.0981,0;4.5,3.0981,0;4.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;6.5,2.0981,0;6.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;15.5,2.0981,0;15.5,3.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;10.5,2.0981,0;

Duplicates ChEBI188171_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188171_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188171_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188171_s0.sdf

Formula	C₂₈H₅₄NO₇P
MW	547.71
InChIKey	ICPPVEDRGDADTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.588
PSA	101.1
MR	152.502
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.15712
PM7_Total_Energy_ev	-6598.86805
PM7_Electronic_Energy_ev	-70425.83856
PM7_Dipole_Debye	15.52031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.109
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	569.27
PM7_COSMO_Volue_cubic_ang	756.91
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.109
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	2.616490655781946
OPENEYE_Name	[(2~{R})-2-acetoxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3
InChI_3D	1S/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3/p+1/b11-10-,14-13-/t28-/m1/s1
AuxInfo	1/0/N:7,6,8,9,10,14,17,15,12,3,1,11,2,4,13,16,18,19,20,21,22,23,24,25,26,27,5,28,29,31,30,32,34,35,36,33,37/E:(3,4,5)(31,32)/CRV:29+1,31-1/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;;;s1s2;s3;s4;s7;s12;s13;s14s15;s16;s18;s19;s20;s21;;s22;s23;;;s26s27;s8s9s10s23;;d5;;s5s28;s24s26;s25;s27;s30d32s35s36;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.634,4.0981,0;9.634,5.0981,0;2,-5.1962,0;18.5,2.5981,0;17.5,1.5981,0;17.5,3.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;3.5,2.5981,0;4.5,2.5981,0;5.5,2.5981,0;6.5,2.5981,0;16.5,2.5981,0;7.5,2.5981,0;15.5,2.5981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;17.5,2.5981,0;13.5,3.5981,0;8.7679,3.5981,0;13.5,1.5981,0;10.5,3.5981,0;8.5,2.5981,0;14.5,2.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.134,5.0981,0;10.134,5.0981,0;9.634,5.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;18.5,2.0981,0;18.5,3.0981,0;19,2.5981,0;18,1.5981,0;17,1.5981,0;17.5,1.0981,0;17,3.5981,0;18,3.5981,0;17.5,4.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,3.0981,0;2.5,2.0981,0;3.5,3.0981,0;3.5,2.0981,0;4.5,3.0981,0;4.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;6.5,2.0981,0;6.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;15.5,2.0981,0;15.5,3.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;10.5,2.0981,0;
Duplicates	ChEBI188171_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188171_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188171_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188171_s0.sdf