CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34114_s0 (10683)

Formula C₂₄H₅₂NO₆P

MW 481.65

InChIKey VLBPIWYTPAXCFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 84

Rotat_Bonds 26

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 1

XLogP3 0

XLogP 5.85

logP 5.685

PSA 95.03

MR 134.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.80587

PM7_Total_Energy_ev -5786.24443

PM7_Electronic_Energy_ev -50762.95263

PM7_Dipole_Debye 15.55596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.874

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 581.08

PM7_COSMO_Volue_cubic_ang 646.24

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 7.874

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 2.4939278222467567

OPENEYE_Name [(2~{R})-3-hexadecoxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C24H52NO6P/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/h24,26H,5-23H2,1-4H3

InChI_3D 1S/C24H52NO6P/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/h24,26H,5-23H2,1-4H3/p+1/t24-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,28,26,27,29,30,31,32/E:(2,3,4)(27,28)/CRV:25+1,27-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s18;s19;;;s22s23;s2s3s4s19;;;s24;s20s22;s21;s23;s26d27s30s31;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;/rC:;-22,4,0;-21,3,0;-21,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-10,4,0;-20,4,0;-11,4,0;-19,4,0;-13,4,0;-15,4,0;-14,4,0;-21,4,0;-17,5,0;-17,3,0;-14,5,0;-12,4,0;-18,4,0;-16,4,0;-17,4,0;.5,0,0;0,-.5,0;-.5,0,0;-22,3.5,0;-22.5,4,0;-22,4.5,0;-21.5,3,0;-20.5,3,0;-21,2.5,0;-20.5,5,0;-21.5,5,0;-21,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-20,4.5,0;-20,3.5,0;-11,4.5,0;-11,3.5,0;-19,3.5,0;-19,4.5,0;-13,3.5,0;-13,4.5,0;-15,4.5,0;-15,3.5,0;-14,3.5,0;-13.567,5.25,0;

Duplicates ChEBI34114_s0;ChEBI64496_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34114_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34114_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34114_s0.sdf

Formula	C₂₄H₅₂NO₆P
MW	481.65
InChIKey	VLBPIWYTPAXCFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	84
Rotat_Bonds	26
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	1
XLogP3	0
XLogP	5.85
logP	5.685
PSA	95.03
MR	134.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.80587
PM7_Total_Energy_ev	-5786.24443
PM7_Electronic_Energy_ev	-50762.95263
PM7_Dipole_Debye	15.55596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.874
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	581.08
PM7_COSMO_Volue_cubic_ang	646.24
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	7.874
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	2.4939278222467567
OPENEYE_Name	[(2~{R})-3-hexadecoxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C24H52NO6P/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/h24,26H,5-23H2,1-4H3
InChI_3D	1S/C24H52NO6P/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/h24,26H,5-23H2,1-4H3/p+1/t24-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,28,26,27,29,30,31,32/E:(2,3,4)(27,28)/CRV:25+1,27-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s18;s19;;;s22s23;s2s3s4s19;;;s24;s20s22;s21;s23;s26d27s30s31;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;/rC:;-22,4,0;-21,3,0;-21,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-10,4,0;-20,4,0;-11,4,0;-19,4,0;-13,4,0;-15,4,0;-14,4,0;-21,4,0;-17,5,0;-17,3,0;-14,5,0;-12,4,0;-18,4,0;-16,4,0;-17,4,0;.5,0,0;0,-.5,0;-.5,0,0;-22,3.5,0;-22.5,4,0;-22,4.5,0;-21.5,3,0;-20.5,3,0;-21,2.5,0;-20.5,5,0;-21.5,5,0;-21,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-20,4.5,0;-20,3.5,0;-11,4.5,0;-11,3.5,0;-19,3.5,0;-19,4.5,0;-13,3.5,0;-13,4.5,0;-15,4.5,0;-15,3.5,0;-14,3.5,0;-13.567,5.25,0;
Duplicates	ChEBI34114_s0;ChEBI64496_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34114_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34114_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34114_s0.sdf