CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28468_s0 (8229)

Formula C₂₄H₅₁NO₇P

MW 496.64

InChIKey ASWBNKHCZGQVJV-FLWQMTHCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 5.2116

PSA 112.1

MR 134.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.34388

PM7_Total_Energy_ev -6063.29452

PM7_Electronic_Energy_ev -61089.30126

PM7_Dipole_Debye 15.04431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.577

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 516.39

PM7_COSMO_Volue_cubic_ang 691.01

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 12.577

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -8.312

PM7_Electronigativity_ev 8.312

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 8.099571395076202

OPENEYE_Name 2-[[(2~{R})-3-hexadecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/fC24H51NO7P/h28H/q+1

InChI_3D 1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1

AuxInfo 1/1/N:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,24,1,25,28,26,27,29,30,31,32,33/E:(2,3,4)(28,29)/F:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,24,1,25,28,26,29,27,30,31,32,33/E:(2,3,4)/CRV:25+1,29-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;;;s22s23;s3s4s5s20;d1;;s24;;s1s22;s21;s23;d27s29s31s32;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;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;s28;s29;/rC:;-7.5,-12.9904,0;-5.5,5.866,0;-6.5,4.866,0;-4.5,4.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-6.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-5,5.866,0;-6,5.866,0;-5.5,6.366,0;-6.5,5.366,0;-6.5,4.366,0;-7,4.866,0;-4.5,4.366,0;-4.5,5.366,0;-4,4.866,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,1.366,0;-1.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;-5.933,-.384,0;

Duplicates ChEBI28468_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28468_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28468_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28468_s0.sdf

Formula	C₂₄H₅₁NO₇P
MW	496.64
InChIKey	ASWBNKHCZGQVJV-FLWQMTHCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	5.2116
PSA	112.1
MR	134.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.34388
PM7_Total_Energy_ev	-6063.29452
PM7_Electronic_Energy_ev	-61089.30126
PM7_Dipole_Debye	15.04431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.577
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	516.39
PM7_COSMO_Volue_cubic_ang	691.01
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	12.577
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-8.312
PM7_Electronigativity_ev	8.312
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	8.099571395076202
OPENEYE_Name	2-[[(2~{R})-3-hexadecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/fC24H51NO7P/h28H/q+1
InChI_3D	1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1
AuxInfo	1/1/N:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,24,1,25,28,26,27,29,30,31,32,33/E:(2,3,4)(28,29)/F:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,24,1,25,28,26,29,27,30,31,32,33/E:(2,3,4)/CRV:25+1,29-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;;;s22s23;s3s4s5s20;d1;;s24;;s1s22;s21;s23;d27s29s31s32;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;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;s28;s29;/rC:;-7.5,-12.9904,0;-5.5,5.866,0;-6.5,4.866,0;-4.5,4.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-6.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-5,5.866,0;-6,5.866,0;-5.5,6.366,0;-6.5,5.366,0;-6.5,4.366,0;-7,4.866,0;-4.5,4.366,0;-4.5,5.366,0;-4,4.866,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,1.366,0;-1.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;-5.933,-.384,0;
Duplicates	ChEBI28468_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28468_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28468_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28468_s0.sdf