CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186065_s0 (100626)

Formula C₁₄H₃₀NO₇P

MW 355.37

InChIKey MYMVJSVDPWLZNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 5

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 0.33

logP 1.3106

PSA 112.1

MR 86.2285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.33181

PM7_Total_Energy_ev -4555.32677

PM7_Electronic_Energy_ev -33943.02375

PM7_Dipole_Debye 18.75005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 389.24

PM7_COSMO_Volue_cubic_ang 432.98

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.9251939226519337

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

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

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

InChI 1/C14H30NO7P/c1-5-6-7-8-14(17)22-13(11-16)12-21-23(18,19)20-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3

InChI_3D 1S/C14H30NO7P/c1-5-6-7-8-14(17)22-13(11-16)12-21-23(18,19)20-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/p+1/t13-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,8,6,10,11,12,13,14,1,15,19,17,16,18,21,22,20,23/E:(2,3,4)(18,19)/CRV:15+1,18-1/rA:53cCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7s8;;s10;;;s12s13;s3s4s5s10;;d1;;s12;s1s14;s11;s13;s16d18s21s22;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;s19;/rC:;-2.5,-4.3301,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;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 ChEBI186065_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186065_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186065_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186065_s0.sdf

Formula	C₁₄H₃₀NO₇P
MW	355.37
InChIKey	MYMVJSVDPWLZNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	5
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	0.33
logP	1.3106
PSA	112.1
MR	86.2285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.33181
PM7_Total_Energy_ev	-4555.32677
PM7_Electronic_Energy_ev	-33943.02375
PM7_Dipole_Debye	18.75005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	389.24
PM7_COSMO_Volue_cubic_ang	432.98
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.9251939226519337
OPENEYE_Name	[(2~{R})-2-hexanoyloxy-3-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCC)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO
InChI	1/C14H30NO7P/c1-5-6-7-8-14(17)22-13(11-16)12-21-23(18,19)20-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3
InChI_3D	1S/C14H30NO7P/c1-5-6-7-8-14(17)22-13(11-16)12-21-23(18,19)20-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/p+1/t13-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,8,6,10,11,12,13,14,1,15,19,17,16,18,21,22,20,23/E:(2,3,4)(18,19)/CRV:15+1,18-1/rA:53cCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7s8;;s10;;;s12s13;s3s4s5s10;;d1;;s12;s1s14;s11;s13;s16d18s21s22;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;s19;/rC:;-2.5,-4.3301,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;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	ChEBI186065_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186065_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186065_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186065_s0.sdf