CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178400_s0 (94533)

Formula C₁₂H₂₆NO₇P

MW 327.31

InChIKey AXIALKQETDKBNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 3

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 -0.66

logP 0.5304

PSA 112.1

MR 76.6145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.33548

PM7_Total_Energy_ev -4255.40663

PM7_Electronic_Energy_ev -30257.7059

PM7_Dipole_Debye 18.78237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 348.89

PM7_COSMO_Volue_cubic_ang 389.03

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 2.924499136382479

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

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

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

InChI 1/C12H26NO7P/c1-5-6-12(15)20-11(9-14)10-19-21(16,17)18-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3

InChI_3D 1S/C12H26NO7P/c1-5-6-12(15)20-11(9-14)10-19-21(16,17)18-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3/p+1/t11-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,6,8,9,10,11,12,1,13,17,15,14,16,19,20,18,21/E:(2,3,4)(16,17)/CRV:13+1,16-1/rA:47cCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s8;;;s10s11;s3s4s5s8;;d1;;s10;s1s12;s9;s11;s14d16s19s20;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;s17;/rC:;-1.5,-2.5981,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.5,-.866,0;-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;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;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;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;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 ChEBI178400_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178400_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178400_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178400_s0.sdf

Formula	C₁₂H₂₆NO₇P
MW	327.31
InChIKey	AXIALKQETDKBNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	3
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	-0.66
logP	0.5304
PSA	112.1
MR	76.6145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.33548
PM7_Total_Energy_ev	-4255.40663
PM7_Electronic_Energy_ev	-30257.7059
PM7_Dipole_Debye	18.78237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	348.89
PM7_COSMO_Volue_cubic_ang	389.03
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	2.924499136382479
OPENEYE_Name	[(2~{R})-2-butanoyloxy-3-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCC)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO
InChI	1/C12H26NO7P/c1-5-6-12(15)20-11(9-14)10-19-21(16,17)18-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3
InChI_3D	1S/C12H26NO7P/c1-5-6-12(15)20-11(9-14)10-19-21(16,17)18-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3/p+1/t11-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,6,8,9,10,11,12,1,13,17,15,14,16,19,20,18,21/E:(2,3,4)(16,17)/CRV:13+1,16-1/rA:47cCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s8;;;s10s11;s3s4s5s8;;d1;;s10;s1s12;s9;s11;s14d16s19s20;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;s17;/rC:;-1.5,-2.5981,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.5,-.866,0;-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;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;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;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;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	ChEBI178400_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178400_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178400_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178400_s0.sdf