CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34973_p0 (11395)

Formula C₇H₁₄NO₅P

MW 223.17

InChIKey LPMRCCNDNGONCD-HWVAXDMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.73

logP -0.0543

PSA 116.67

MR 53.1246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.82688

PM7_Total_Energy_ev -2890.37145

PM7_Electronic_Energy_ev -15713.99032

PM7_Dipole_Debye 3.92445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 0.455

PM7_COSMO_Area_square_ang 230.9

PM7_COSMO_Volue_cubic_ang 247.42

PM7_Electron_Affinity_ev -0.455

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 10.011

PM7_Global_Hardness_ev 5.0055

PM7_Global_Softness_ev 0.1997802417340925

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.251375

PM7_Electrophilicity_ev 2.0684297522725004

OPENEYE_Name (2~{S},4~{R})-4-(phosphonomethyl)piperidine-2-carboxylic acid

SMILES C(=O)(C1CC(CCN1)CP(=O)(O)O)O

Canonical_SMILES OC(=O)[C@H]1NCC[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)/f/h9,11-12H

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)/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:2,4,3,7,6,5,1,8,11,9,12,13,10,14/E:(11,12)/rA:28cCCCCCCCNOOOOOPHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s6;s4s5;d1;;s1;;;s7d10s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s11;s12;s13;/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;0,2.5104,0;1.0056,4.3825,0;1.0853,-3.2429,0;2.9002,-2.7887,0;

Duplicates ChEBI34973_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p0.sdf

Formula	C₇H₁₄NO₅P
MW	223.17
InChIKey	LPMRCCNDNGONCD-HWVAXDMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.73
logP	-0.0543
PSA	116.67
MR	53.1246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.82688
PM7_Total_Energy_ev	-2890.37145
PM7_Electronic_Energy_ev	-15713.99032
PM7_Dipole_Debye	3.92445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	0.455
PM7_COSMO_Area_square_ang	230.9
PM7_COSMO_Volue_cubic_ang	247.42
PM7_Electron_Affinity_ev	-0.455
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	10.011
PM7_Global_Hardness_ev	5.0055
PM7_Global_Softness_ev	0.1997802417340925
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.251375
PM7_Electrophilicity_ev	2.0684297522725004
OPENEYE_Name	(2~{S},4~{R})-4-(phosphonomethyl)piperidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CCN1)CP(=O)(O)O)O
Canonical_SMILES	OC(=O)[C@H]1NCC[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)/f/h9,11-12H
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)/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:2,4,3,7,6,5,1,8,11,9,12,13,10,14/E:(11,12)/rA:28cCCCCCCCNOOOOOPHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s6;s4s5;d1;;s1;;;s7d10s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s11;s12;s13;/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;0,2.5104,0;1.0056,4.3825,0;1.0853,-3.2429,0;2.9002,-2.7887,0;
Duplicates	ChEBI34973_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34973_p0.sdf