CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187944_s0 (102311)

Formula C₂₄H₅₀NO₆P

MW 479.64

InChIKey PLQWZMJRHVARFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 25

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.461

PSA 95.03

MR 133.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.91249

PM7_Total_Energy_ev -5758.58614

PM7_Electronic_Energy_ev -59723.04971

PM7_Dipole_Debye 16.38807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.047

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 462.35

PM7_COSMO_Volue_cubic_ang 678.29

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.047

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 2.5647819436924744

OPENEYE_Name [(2~{R})-3-[(~{E})-hexadec-9-enoxy]-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h10-11,24,26H,5-9,12-23H2,1-4H3

InChI_3D 1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h10-11,24,26H,5-9,12-23H2,1-4H3/p+1/b11-10+/t24-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,12,13,10,7,1,2,8,11,14,15,16,17,18,19,20,21,22,23,24,25,28,26,27,29,30,31,32/E:(2,3,4)(27,28)/CRV:25+1,27-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;;s18;s19;;;s22s23;s4s5s6s19;;;s24;s20s22;s21;s23;s26d27s30s31;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;/rC:;-.5,-.866,0;-3,5.1962,0;14.4904,3.1699,0;13.1244,3.5359,0;14.1244,1.8038,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.366,-3.8301,0;3.2321,-3.3301,0;4.0981,-2.8301,0;12.7583,2.1699,0;4.9641,-2.3301,0;11.8923,1.6699,0;6.6962,-1.3301,0;8.4282,-.3301,0;7.5622,-.8301,0;13.6244,2.6699,0;10.6603,-.1962,0;9.6603,1.5359,0;8.0622,-1.6962,0;5.8301,-1.8301,0;11.0263,1.1699,0;9.2942,.1699,0;10.1603,.6699,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;14.7404,2.7369,0;14.2404,3.6029,0;14.9234,3.4199,0;13.5574,3.7859,0;12.6913,3.2859,0;12.8744,3.9689,0;14.5574,2.0538,0;13.6913,1.5538,0;14.3744,1.3708,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.75,-4.7631,0;2.116,-3.3971,0;2.616,-4.2631,0;3.4821,-3.7631,0;2.9821,-2.8971,0;4.3481,-3.2631,0;3.8481,-2.3971,0;13.0083,1.7369,0;12.5083,2.6029,0;5.2141,-2.7631,0;4.7141,-1.8971,0;11.6423,2.1029,0;12.1423,1.2369,0;6.4462,-.8971,0;6.9462,-1.7631,0;8.6782,-.7631,0;8.1782,.1029,0;7.3122,-.3971,0;7.8122,-2.1292,0;

Duplicates ChEBI187944_s0;ChEBI188002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187944_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187944_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187944_s0.sdf

Formula	C₂₄H₅₀NO₆P
MW	479.64
InChIKey	PLQWZMJRHVARFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	25
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.461
PSA	95.03
MR	133.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.91249
PM7_Total_Energy_ev	-5758.58614
PM7_Electronic_Energy_ev	-59723.04971
PM7_Dipole_Debye	16.38807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.047
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	462.35
PM7_COSMO_Volue_cubic_ang	678.29
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.047
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	2.5647819436924744
OPENEYE_Name	[(2~{R})-3-[(~{E})-hexadec-9-enoxy]-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CCCCCC
Canonical_SMILES	CCCCCC/C=C/CCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h10-11,24,26H,5-9,12-23H2,1-4H3
InChI_3D	1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h10-11,24,26H,5-9,12-23H2,1-4H3/p+1/b11-10+/t24-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,12,13,10,7,1,2,8,11,14,15,16,17,18,19,20,21,22,23,24,25,28,26,27,29,30,31,32/E:(2,3,4)(27,28)/CRV:25+1,27-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;;s18;s19;;;s22s23;s4s5s6s19;;;s24;s20s22;s21;s23;s26d27s30s31;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;/rC:;-.5,-.866,0;-3,5.1962,0;14.4904,3.1699,0;13.1244,3.5359,0;14.1244,1.8038,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.366,-3.8301,0;3.2321,-3.3301,0;4.0981,-2.8301,0;12.7583,2.1699,0;4.9641,-2.3301,0;11.8923,1.6699,0;6.6962,-1.3301,0;8.4282,-.3301,0;7.5622,-.8301,0;13.6244,2.6699,0;10.6603,-.1962,0;9.6603,1.5359,0;8.0622,-1.6962,0;5.8301,-1.8301,0;11.0263,1.1699,0;9.2942,.1699,0;10.1603,.6699,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;14.7404,2.7369,0;14.2404,3.6029,0;14.9234,3.4199,0;13.5574,3.7859,0;12.6913,3.2859,0;12.8744,3.9689,0;14.5574,2.0538,0;13.6913,1.5538,0;14.3744,1.3708,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.75,-4.7631,0;2.116,-3.3971,0;2.616,-4.2631,0;3.4821,-3.7631,0;2.9821,-2.8971,0;4.3481,-3.2631,0;3.8481,-2.3971,0;13.0083,1.7369,0;12.5083,2.6029,0;5.2141,-2.7631,0;4.7141,-1.8971,0;11.6423,2.1029,0;12.1423,1.2369,0;6.4462,-.8971,0;6.9462,-1.7631,0;8.6782,-.7631,0;8.1782,.1029,0;7.3122,-.3971,0;7.8122,-2.1292,0;
Duplicates	ChEBI187944_s0;ChEBI188002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187944_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187944_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187944_s0.sdf