CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34973_p7 (11396)

Formula C₇H₁₂NO₅P

MW 221.15

InChIKey LPMRCCNDNGONCD-ATBBBVPSNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.34

logP 0.1599

PSA 121.25

MR 54.0873

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.99375

PM7_Total_Energy_ev -2861.29087

PM7_Electronic_Energy_ev -15138.29745

PM7_Dipole_Debye 18.81836

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.081

PM7_LUMO_Energy_ev 5.636

PM7_COSMO_Area_square_ang 220.57

PM7_COSMO_Volue_cubic_ang 238.85

PM7_Electron_Affinity_ev -5.636

PM7_Ionization_Energy_ev -0.081

PM7_Energy_Gap_ev 5.555

PM7_Global_Hardness_ev 2.7775

PM7_Global_Softness_ev 0.36003600360036003

PM7_Chemical_Potential_ev 2.8585

PM7_Electronigativity_ev -2.8585

PM7_Back_Donation_Energy_ev -0.694375

PM7_Electrophilicity_ev 1.470931098109811

OPENEYE_Name (2~{S},4~{R})-4-(phosphonatomethyl)piperidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC(CC[NH2+]1)CP(=O)([O-])[O-])[O-]

Canonical_SMILES OC(=O)[C@H]1[NH2+]CC[C@H](C1)CP(=O)(O)O

InChI 1/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p-2/fC7H12NO5P/h8H/q-2

InChI_3D 1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p+1/t5-,6+/m1/s1

AuxInfo 1/1/N:2,4,3,7,6,5,1,8,9,11,10,12,13,14/E:(9,10)(11,12,13)/F:m/E:m/rA:26cCCCCCCCN+OOO-O-O-PHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s6;s4s5;d1;;s1;;;s7d10s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;2.458,3.3146,0;2.5323,-1.4663,0;.8327,3.9134,0;.999,-2.7504,0;2.4077,-2.875,0;1.7656,-2.1083,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI34973_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p7.sdf

Formula	C₇H₁₂NO₅P
MW	221.15
InChIKey	LPMRCCNDNGONCD-ATBBBVPSNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.34
logP	0.1599
PSA	121.25
MR	54.0873
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.99375
PM7_Total_Energy_ev	-2861.29087
PM7_Electronic_Energy_ev	-15138.29745
PM7_Dipole_Debye	18.81836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.081
PM7_LUMO_Energy_ev	5.636
PM7_COSMO_Area_square_ang	220.57
PM7_COSMO_Volue_cubic_ang	238.85
PM7_Electron_Affinity_ev	-5.636
PM7_Ionization_Energy_ev	-0.081
PM7_Energy_Gap_ev	5.555
PM7_Global_Hardness_ev	2.7775
PM7_Global_Softness_ev	0.36003600360036003
PM7_Chemical_Potential_ev	2.8585
PM7_Electronigativity_ev	-2.8585
PM7_Back_Donation_Energy_ev	-0.694375
PM7_Electrophilicity_ev	1.470931098109811
OPENEYE_Name	(2~{S},4~{R})-4-(phosphonatomethyl)piperidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC(CC[NH2+]1)CP(=O)([O-])[O-])[O-]
Canonical_SMILES	OC(=O)[C@H]1[NH2+]CC[C@H](C1)CP(=O)(O)O
InChI	1/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p-2/fC7H12NO5P/h8H/q-2
InChI_3D	1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p+1/t5-,6+/m1/s1
AuxInfo	1/1/N:2,4,3,7,6,5,1,8,9,11,10,12,13,14/E:(9,10)(11,12,13)/F:m/E:m/rA:26cCCCCCCCN+OOO-O-O-PHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s6;s4s5;d1;;s1;;;s7d10s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;2.458,3.3146,0;2.5323,-1.4663,0;.8327,3.9134,0;.999,-2.7504,0;2.4077,-2.875,0;1.7656,-2.1083,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI34973_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p7.sdf