CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184613_s0 (99313)

Formula C₂₆H₅₂NO₇P

MW 521.67

InChIKey LXHJYOQXXHUOHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 5.7678

PSA 112.1

MR 143.439

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.04586

PM7_Total_Energy_ev -6327.03275

PM7_Electronic_Energy_ev -63857.34105

PM7_Dipole_Debye 19.03426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 555.86

PM7_COSMO_Volue_cubic_ang 730.35

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 2.7400268501202243

OPENEYE_Name [(2~{R})-3-hydroxy-2-[(~{Z})-octadec-6-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCCCCC)CCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCC/C=CCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO

InChI 1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h15-16,25,28H,5-14,17-24H2,1-4H3

InChI_3D 1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h15-16,25,28H,5-14,17-24H2,1-4H3/p+1/b16-15-/t25-/m1/s1

AuxInfo 1/0/N:4,5,6,7,11,15,17,19,21,20,18,16,13,9,2,1,8,12,14,10,22,23,24,25,26,3,27,31,29,28,30,33,34,32,35/E:(2,3,4)(30,31)/CRV:27+1,30-1/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s5s6s7s22;;d3;;s24;s3s26;s23;s25;s28d30s33s34;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s31;/rC:;-.5,-.866,0;-1.134,3.9641,0;5,-10.3923,0;-4.2679,12.3923,0;-2.9019,12.0263,0;-4.634,11.0263,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;4.5,-9.5263,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-3.2679,10.6603,0;-2.7679,9.7942,0;.2321,4.5981,0;-.7679,6.3301,0;-.2679,5.4641,0;-3.7679,11.5263,0;-2.634,7.5622,0;-.2679,3.4641,0;-.9019,8.5622,0;.7321,3.7321,0;-1.134,4.9641,0;-2.2679,8.9282,0;-1.2679,7.1962,0;-1.7679,8.0622,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-3.8349,12.6423,0;-4.701,12.1423,0;-4.5179,12.8253,0;-3.1519,12.4593,0;-2.6519,11.5933,0;-2.4689,12.2763,0;-4.384,10.5933,0;-4.884,11.4593,0;-5.067,10.7763,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.433,3.2141,0;-2.25,3.8971,0;4.933,-9.2763,0;4.067,-9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.701,10.4103,0;-2.8349,10.9103,0;-2.3349,10.0442,0;-3.201,9.5442,0;.6651,4.8481,0;-.201,4.3481,0;-1.201,6.0801,0;-.3349,6.5801,0;.1651,5.7141,0;1.2321,3.732,0;

Duplicates ChEBI184613_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184613_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184613_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184613_s0.sdf

Formula	C₂₆H₅₂NO₇P
MW	521.67
InChIKey	LXHJYOQXXHUOHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	5.7678
PSA	112.1
MR	143.439
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.04586
PM7_Total_Energy_ev	-6327.03275
PM7_Electronic_Energy_ev	-63857.34105
PM7_Dipole_Debye	19.03426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	555.86
PM7_COSMO_Volue_cubic_ang	730.35
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	2.7400268501202243
OPENEYE_Name	[(2~{R})-3-hydroxy-2-[(~{Z})-octadec-6-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCCCCC)CCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCC/C=CCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO
InChI	1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h15-16,25,28H,5-14,17-24H2,1-4H3
InChI_3D	1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h15-16,25,28H,5-14,17-24H2,1-4H3/p+1/b16-15-/t25-/m1/s1
AuxInfo	1/0/N:4,5,6,7,11,15,17,19,21,20,18,16,13,9,2,1,8,12,14,10,22,23,24,25,26,3,27,31,29,28,30,33,34,32,35/E:(2,3,4)(30,31)/CRV:27+1,30-1/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s5s6s7s22;;d3;;s24;s3s26;s23;s25;s28d30s33s34;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s31;/rC:;-.5,-.866,0;-1.134,3.9641,0;5,-10.3923,0;-4.2679,12.3923,0;-2.9019,12.0263,0;-4.634,11.0263,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;4.5,-9.5263,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-3.2679,10.6603,0;-2.7679,9.7942,0;.2321,4.5981,0;-.7679,6.3301,0;-.2679,5.4641,0;-3.7679,11.5263,0;-2.634,7.5622,0;-.2679,3.4641,0;-.9019,8.5622,0;.7321,3.7321,0;-1.134,4.9641,0;-2.2679,8.9282,0;-1.2679,7.1962,0;-1.7679,8.0622,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-3.8349,12.6423,0;-4.701,12.1423,0;-4.5179,12.8253,0;-3.1519,12.4593,0;-2.6519,11.5933,0;-2.4689,12.2763,0;-4.384,10.5933,0;-4.884,11.4593,0;-5.067,10.7763,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.433,3.2141,0;-2.25,3.8971,0;4.933,-9.2763,0;4.067,-9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.701,10.4103,0;-2.8349,10.9103,0;-2.3349,10.0442,0;-3.201,9.5442,0;.6651,4.8481,0;-.201,4.3481,0;-1.201,6.0801,0;-.3349,6.5801,0;.1651,5.7141,0;1.2321,3.732,0;
Duplicates	ChEBI184613_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184613_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184613_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184613_s0.sdf