CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191257_s0 (105095)

Formula C₁₄H₂₈NO₈P

MW 369.35

InChIKey LMBVWVMURYPSQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.1012

PSA 118.17

MR 86.3517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.17534

PM7_Total_Energy_ev -4823.66951

PM7_Electronic_Energy_ev -36636.78939

PM7_Dipole_Debye 15.96474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 378.49

PM7_COSMO_Volue_cubic_ang 437.21

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.624087794432548

OPENEYE_Name [(2~{R})-2,3-di(propanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC

InChI 1/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3

InChI_3D 1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,17,18,16,19,20,22,23,21,24/E:(3,4,5)(18,19)/CRV:15+1,18-1/rA:52cCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;;s10;;;s12s13;s5s6s7s10;;d1;d2;;s1s12;s2s14;s11;s13;s16d19s22s23;s3;s3;s3;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;/rC:;-3.366,-.634,0;-1,-1.7321,0;-3.366,-2.634,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-3.366,-1.634,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-4.2321,-.134,0;-3.5,3.866,0;-.5,.866,0;-2.5,-.134,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-3.866,-2.634,0;-2.866,-2.634,0;-3.366,-3.134,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.933,-.616,0;-.067,-1.116,0;-3.866,-1.634,0;-2.866,-1.634,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-3,.866,0;

Duplicates ChEBI191257_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191257_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191257_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191257_s0.sdf

Formula	C₁₄H₂₈NO₈P
MW	369.35
InChIKey	LMBVWVMURYPSQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.1012
PSA	118.17
MR	86.3517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.17534
PM7_Total_Energy_ev	-4823.66951
PM7_Electronic_Energy_ev	-36636.78939
PM7_Dipole_Debye	15.96474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	378.49
PM7_COSMO_Volue_cubic_ang	437.21
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.624087794432548
OPENEYE_Name	[(2~{R})-2,3-di(propanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC
InChI	1/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3
InChI_3D	1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,17,18,16,19,20,22,23,21,24/E:(3,4,5)(18,19)/CRV:15+1,18-1/rA:52cCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;;s10;;;s12s13;s5s6s7s10;;d1;d2;;s1s12;s2s14;s11;s13;s16d19s22s23;s3;s3;s3;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;/rC:;-3.366,-.634,0;-1,-1.7321,0;-3.366,-2.634,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-3.366,-1.634,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-4.2321,-.134,0;-3.5,3.866,0;-.5,.866,0;-2.5,-.134,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-3.866,-2.634,0;-2.866,-2.634,0;-3.366,-3.134,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.933,-.616,0;-.067,-1.116,0;-3.866,-1.634,0;-2.866,-1.634,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-3,.866,0;
Duplicates	ChEBI191257_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191257_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191257_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191257_s0.sdf