CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179505_s0 (95483)

Formula C₁₂H₂₄NO₈P

MW 341.3

InChIKey GAZIIOYXDWTTMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

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 -0.81

logP 0.321

PSA 118.17

MR 76.7377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.47468

PM7_Total_Energy_ev -4523.54956

PM7_Electronic_Energy_ev -32361.44267

PM7_Dipole_Debye 22.60311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.763

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 347.22

PM7_COSMO_Volue_cubic_ang 403.43

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 7.763

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 3.1475587237977805

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

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

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

InChI 1/C12H24NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h12H,6-9H2,1-5H3

InChI_3D 1S/C12H24NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1/t12-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,1,2,12,13,15,16,14,17,18,20,21,19,22/E:(3,4,5)(16,17)/CRV:13+1,16-1/rA:46cCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;s8;;;s10s11;s5s6s7s8;;d1;d2;;s1s10;s2s12;s9;s11;s14d17s20s21;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-3.366,2.366,0;-.5,-.866,0;-3.366,3.366,0;-2.5,-7.134,0;-1.5,-6.134,0;-3.5,-6.134,0;-2.5,-5.134,0;-2.5,-4.134,0;-1.5,.866,0;-2.5,-.134,0;-2.5,.866,0;-2.5,-6.134,0;-3.5,-2.134,0;1,0,0;-4.2321,1.866,0;-1.5,-2.134,0;-.5,.866,0;-2.5,1.866,0;-2.5,-3.134,0;-2.5,-1.134,0;-2.5,-2.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.866,3.366,0;-2.866,3.366,0;-3.366,3.866,0;-2,-7.134,0;-3,-7.134,0;-2.5,-7.634,0;-1.5,-6.634,0;-1.5,-5.634,0;-1,-6.134,0;-3.5,-5.634,0;-3.5,-6.634,0;-4,-6.134,0;-3,-5.134,0;-2,-5.134,0;-2,-4.134,0;-3,-4.134,0;-1.5,.366,0;-1.5,1.366,0;-3,-.134,0;-2,-.134,0;-3,.866,0;

Duplicates ChEBI179505_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179505_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179505_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179505_s0.sdf

Formula	C₁₂H₂₄NO₈P
MW	341.3
InChIKey	GAZIIOYXDWTTMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
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	-0.81
logP	0.321
PSA	118.17
MR	76.7377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.47468
PM7_Total_Energy_ev	-4523.54956
PM7_Electronic_Energy_ev	-32361.44267
PM7_Dipole_Debye	22.60311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.763
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	347.22
PM7_COSMO_Volue_cubic_ang	403.43
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	7.763
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	3.1475587237977805
OPENEYE_Name	[(2~{R})-2,3-diacetoxypropyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)C
InChI	1/C12H24NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h12H,6-9H2,1-5H3
InChI_3D	1S/C12H24NO8P/c1-10(14)18-8-12(21-11(2)15)9-20-22(16,17)19-7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1/t12-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,1,2,12,13,15,16,14,17,18,20,21,19,22/E:(3,4,5)(16,17)/CRV:13+1,16-1/rA:46cCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;s8;;;s10s11;s5s6s7s8;;d1;d2;;s1s10;s2s12;s9;s11;s14d17s20s21;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-3.366,2.366,0;-.5,-.866,0;-3.366,3.366,0;-2.5,-7.134,0;-1.5,-6.134,0;-3.5,-6.134,0;-2.5,-5.134,0;-2.5,-4.134,0;-1.5,.866,0;-2.5,-.134,0;-2.5,.866,0;-2.5,-6.134,0;-3.5,-2.134,0;1,0,0;-4.2321,1.866,0;-1.5,-2.134,0;-.5,.866,0;-2.5,1.866,0;-2.5,-3.134,0;-2.5,-1.134,0;-2.5,-2.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.866,3.366,0;-2.866,3.366,0;-3.366,3.866,0;-2,-7.134,0;-3,-7.134,0;-2.5,-7.634,0;-1.5,-6.634,0;-1.5,-5.634,0;-1,-6.134,0;-3.5,-5.634,0;-3.5,-6.634,0;-4,-6.134,0;-3,-5.134,0;-2,-5.134,0;-2,-4.134,0;-3,-4.134,0;-1.5,.366,0;-1.5,1.366,0;-3,-.134,0;-2,-.134,0;-3,.866,0;
Duplicates	ChEBI179505_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179505_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179505_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179505_s0.sdf