CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15338_s0_p7 (4898)

Formula C₆H₁₃NO₇P

MW 242.15

InChIKey JPCGABBYVSDYMQ-YQSJUURQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.42

logP -2.3698

PSA 150.74

MR 49.44

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.11689

PM7_Total_Energy_ev -3344.74182

PM7_Electronic_Energy_ev -19382.97768

PM7_Dipole_Debye 9.44857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.471

PM7_LUMO_Energy_ev 3.827

PM7_COSMO_Area_square_ang 221.41

PM7_COSMO_Volue_cubic_ang 243.56

PM7_Electron_Affinity_ev -3.827

PM7_Ionization_Energy_ev 4.471

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -0.322

PM7_Electronigativity_ev 0.322

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 0.012495059050373585

OPENEYE_Name [(2~{S})-2-[(2~{R})-2-azaniumylpropanoyl]oxy-3-hydroxy-propyl] phosphate

SMILES C(=O)(C(C)[NH3+])OC(CO)COP(=O)([O-])[O-]

Canonical_SMILES OC[C@H](OC(=O)[C@H]([NH3+])C)COP(=O)(O)O

InChI 1/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/p-1/fC6H13NO7P/h7H/q-1

InChI_3D 1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/p+1/t4-,5+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,8,9,11,12,14,13,15/E:(10,11,12)/F:m/E:m/rA:28cCCCCCCN+OOOO-O-OOPHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s3;;;s1s6;s4;d9s11s12s14;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s7;/rC:;.366,-1.366,0;.866,1.2321,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;1,0,0;-3.4641,3.7321,0;1.7321,.7321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,.866,0;-1.7321,2.7321,0;-2.5981,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.25,2.1651,0;-1.616,-.799,0;-1.116,.067,0;2.1651,.9821,0;-1.799,-.116,0;

Duplicates ChEBI15338_s0_p7;ChEBI60100_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p7.sdf

Formula	C₆H₁₃NO₇P
MW	242.15
InChIKey	JPCGABBYVSDYMQ-YQSJUURQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.42
logP	-2.3698
PSA	150.74
MR	49.44
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.11689
PM7_Total_Energy_ev	-3344.74182
PM7_Electronic_Energy_ev	-19382.97768
PM7_Dipole_Debye	9.44857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.471
PM7_LUMO_Energy_ev	3.827
PM7_COSMO_Area_square_ang	221.41
PM7_COSMO_Volue_cubic_ang	243.56
PM7_Electron_Affinity_ev	-3.827
PM7_Ionization_Energy_ev	4.471
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-0.322
PM7_Electronigativity_ev	0.322
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	0.012495059050373585
OPENEYE_Name	[(2~{S})-2-[(2~{R})-2-azaniumylpropanoyl]oxy-3-hydroxy-propyl] phosphate
SMILES	C(=O)(C(C)[NH3+])OC(CO)COP(=O)([O-])[O-]
Canonical_SMILES	OC[C@H](OC(=O)[C@H]([NH3+])C)COP(=O)(O)O
InChI	1/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/p-1/fC6H13NO7P/h7H/q-1
InChI_3D	1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,8,9,11,12,14,13,15/E:(10,11,12)/F:m/E:m/rA:28cCCCCCCN+OOOO-O-OOPHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s3;;;s1s6;s4;d9s11s12s14;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s7;/rC:;.366,-1.366,0;.866,1.2321,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;1,0,0;-3.4641,3.7321,0;1.7321,.7321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,.866,0;-1.7321,2.7321,0;-2.5981,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.25,2.1651,0;-1.616,-.799,0;-1.116,.067,0;2.1651,.9821,0;-1.799,-.116,0;
Duplicates	ChEBI15338_s0_p7;ChEBI60100_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p7.sdf