CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178399_s0 (94532)

Formula C₁₂H₂₆NO₇P

MW 327.31

InChIKey OLGKYSVSAKLUHK-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 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.7944

PSA 101.1

MR 76.5377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.9505

PM7_Total_Energy_ev -4255.21053

PM7_Electronic_Energy_ev -30202.68594

PM7_Dipole_Debye 17.54959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 352.21

PM7_COSMO_Volue_cubic_ang 392.95

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 2.7307177091795287

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

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

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

InChI 1/C12H26NO7P/c1-6-17-9-12(20-11(2)14)10-19-21(15,16)18-8-7-13(3,4)5/h12H,6-10H2,1-5H3

InChI_3D 1S/C12H26NO7P/c1-6-17-9-12(20-11(2)14)10-19-21(15,16)18-8-7-13(3,4)5/h12H,6-10H2,1-5H3/p+1/t12-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,8,7,9,10,11,1,12,13,15,14,16,18,19,20,17,21/E:(3,4,5)(15,16)/CRV:13+1,15-1/rA:47cCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s3;s7;;;s10s11;s4s5s6s7;;d1;;s1s12;s8s10;s9;s11;s14d16s19s20;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-.5,-.866,0;-2.5,-2.134,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;3.5,1.866,0;-2.5,-1.134,0;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;-.5,.866,0;-2.5,-.134,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,-2.134,0;-2,-2.134,0;-2.5,-2.634,0;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;3.5,2.366,0;3.5,1.366,0;-2,-1.134,0;-3,-1.134,0;2.5,2.366,0;2.5,1.366,0;-3,.866,0;-2.5,1.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;

Duplicates ChEBI178399_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178399_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178399_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178399_s0.sdf

Formula	C₁₂H₂₆NO₇P
MW	327.31
InChIKey	OLGKYSVSAKLUHK-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	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.7944
PSA	101.1
MR	76.5377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.9505
PM7_Total_Energy_ev	-4255.21053
PM7_Electronic_Energy_ev	-30202.68594
PM7_Dipole_Debye	17.54959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	352.21
PM7_COSMO_Volue_cubic_ang	392.95
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	2.7307177091795287
OPENEYE_Name	[(2~{R})-2-acetoxy-3-ethoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)OC(COCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C12H26NO7P/c1-6-17-9-12(20-11(2)14)10-19-21(15,16)18-8-7-13(3,4)5/h12H,6-10H2,1-5H3
InChI_3D	1S/C12H26NO7P/c1-6-17-9-12(20-11(2)14)10-19-21(15,16)18-8-7-13(3,4)5/h12H,6-10H2,1-5H3/p+1/t12-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,8,7,9,10,11,1,12,13,15,14,16,18,19,20,17,21/E:(3,4,5)(15,16)/CRV:13+1,15-1/rA:47cCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s3;s7;;;s10s11;s4s5s6s7;;d1;;s1s12;s8s10;s9;s11;s14d16s19s20;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-.5,-.866,0;-2.5,-2.134,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;3.5,1.866,0;-2.5,-1.134,0;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;-.5,.866,0;-2.5,-.134,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,-2.134,0;-2,-2.134,0;-2.5,-2.634,0;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;3.5,2.366,0;3.5,1.366,0;-2,-1.134,0;-3,-1.134,0;2.5,2.366,0;2.5,1.366,0;-3,.866,0;-2.5,1.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;
Duplicates	ChEBI178399_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178399_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178399_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178399_s0.sdf