CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29664_s0_p7 (8764)

Formula C₆H₁₃NO₇P₂

MW 273.12

InChIKey BAIYWTZQRMCJBV-LKWMVTMRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP -0.3176

PSA 168.39

MR 57.4285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.05434

PM7_Total_Energy_ev -3520.75402

PM7_Electronic_Energy_ev -19991.20401

PM7_Dipole_Debye 6.37307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.47

PM7_LUMO_Energy_ev 6.532

PM7_COSMO_Area_square_ang 236.34

PM7_COSMO_Volue_cubic_ang 270.93

PM7_Electron_Affinity_ev -6.532

PM7_Ionization_Energy_ev 1.47

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev 2.531

PM7_Electronigativity_ev -2.531

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 0.8005449887528118

OPENEYE_Name (2~{R})-3-[[(1~{S})-1-azaniumylethyl]-phosphonatooxy-phosphoryl]-2-methyl-propanoate

SMILES C(=O)(C(C)CP(=O)(C(C)[NH3+])OP(=O)([O-])[O-])[O-]

Canonical_SMILES C[C@H](C(=O)O)C[P@@](=O)([C@H]([NH3+])C)OP(=O)(O)O

InChI 1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-2/fC6H13NO7P2/h7H/q-2

InChI_3D 1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p+1/t4-,5-,15-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,11,9,10,12,13,14,15,16/E:(8,9)(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOO-O-O-OPPHHHHHHHHHHHHH/rB:;;;s1s2s4;s3;s6;d1;;;s1;;;;s4s6d9s14;d10s12s13s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-1.366,-.366,0;2.9641,-2.866,0;.366,-1.366,0;-.5,-.866,0;2.0981,-2.366,0;1.5981,-3.2321,0;1,0,0;1.7321,-1,0;-.2679,-4.4641,0;-.5,.866,0;-.634,-3.0981,0;1.0981,-4.0981,0;.7321,-2.7321,0;1.2321,-1.866,0;.2321,-3.5981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.3481,-1.933,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;

Duplicates ChEBI29664_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p7.sdf

Formula	C₆H₁₃NO₇P₂
MW	273.12
InChIKey	BAIYWTZQRMCJBV-LKWMVTMRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	-0.3176
PSA	168.39
MR	57.4285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.05434
PM7_Total_Energy_ev	-3520.75402
PM7_Electronic_Energy_ev	-19991.20401
PM7_Dipole_Debye	6.37307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.47
PM7_LUMO_Energy_ev	6.532
PM7_COSMO_Area_square_ang	236.34
PM7_COSMO_Volue_cubic_ang	270.93
PM7_Electron_Affinity_ev	-6.532
PM7_Ionization_Energy_ev	1.47
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	2.531
PM7_Electronigativity_ev	-2.531
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	0.8005449887528118
OPENEYE_Name	(2~{R})-3-[[(1~{S})-1-azaniumylethyl]-phosphonatooxy-phosphoryl]-2-methyl-propanoate
SMILES	C(=O)(C(C)CP(=O)(C(C)[NH3+])OP(=O)([O-])[O-])[O-]
Canonical_SMILES	C[C@H](C(=O)O)C[P@@](=O)([C@H]([NH3+])C)OP(=O)(O)O
InChI	1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-2/fC6H13NO7P2/h7H/q-2
InChI_3D	1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p+1/t4-,5-,15-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,11,9,10,12,13,14,15,16/E:(8,9)(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOO-O-O-OPPHHHHHHHHHHHHH/rB:;;;s1s2s4;s3;s6;d1;;;s1;;;;s4s6d9s14;d10s12s13s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-1.366,-.366,0;2.9641,-2.866,0;.366,-1.366,0;-.5,-.866,0;2.0981,-2.366,0;1.5981,-3.2321,0;1,0,0;1.7321,-1,0;-.2679,-4.4641,0;-.5,.866,0;-.634,-3.0981,0;1.0981,-4.0981,0;.7321,-2.7321,0;1.2321,-1.866,0;.2321,-3.5981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.3481,-1.933,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;
Duplicates	ChEBI29664_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p7.sdf