CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187673_s0 (102081)

Formula C₁₃H₂₈NO₇P

MW 341.34

InChIKey FUNVSMBQMVEBQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 4

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 0

XLogP3 0

XLogP -0.16

logP 0.9205

PSA 112.1

MR 81.4215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.26903

PM7_Total_Energy_ev -4405.3636

PM7_Electronic_Energy_ev -32111.74372

PM7_Dipole_Debye 18.75153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 369.26

PM7_COSMO_Volue_cubic_ang 414.74

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 2.9249623221439425

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

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

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

InChI 1/C13H28NO7P/c1-5-6-7-13(16)21-12(10-15)11-20-22(17,18)19-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3

InChI_3D 1S/C13H28NO7P/c1-5-6-7-13(16)21-12(10-15)11-20-22(17,18)19-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3/p+1/t12-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,8,6,9,10,11,12,13,1,14,18,16,15,17,20,21,19,22/E:(2,3,4)(17,18)/CRV:14+1,17-1/rA:50cCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;;s9;;;s11s12;s3s4s5s9;;d1;;s11;s1s13;s10;s12;s15d17s20s21;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;s18;/rC:;-2,-3.4641,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;.5,2.866,0;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;-3.75,1.299,0;

Duplicates ChEBI187673_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187673_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187673_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187673_s0.sdf

Formula	C₁₃H₂₈NO₇P
MW	341.34
InChIKey	FUNVSMBQMVEBQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	-0.16
logP	0.9205
PSA	112.1
MR	81.4215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.26903
PM7_Total_Energy_ev	-4405.3636
PM7_Electronic_Energy_ev	-32111.74372
PM7_Dipole_Debye	18.75153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	369.26
PM7_COSMO_Volue_cubic_ang	414.74
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	2.9249623221439425
OPENEYE_Name	[(2~{R})-3-hydroxy-2-pentanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCC)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO
InChI	1/C13H28NO7P/c1-5-6-7-13(16)21-12(10-15)11-20-22(17,18)19-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3
InChI_3D	1S/C13H28NO7P/c1-5-6-7-13(16)21-12(10-15)11-20-22(17,18)19-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3/p+1/t12-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,8,6,9,10,11,12,13,1,14,18,16,15,17,20,21,19,22/E:(2,3,4)(17,18)/CRV:14+1,17-1/rA:50cCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;;s9;;;s11s12;s3s4s5s9;;d1;;s11;s1s13;s10;s12;s15d17s20s21;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;s18;/rC:;-2,-3.4641,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;.5,2.866,0;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;-3.75,1.299,0;
Duplicates	ChEBI187673_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187673_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187673_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187673_s0.sdf