CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195570_p0 (108604)

Formula C₆H₁₅N₂O₅P

MW 226.17

InChIKey UGPVGRMTKQLUNS-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.4792

PSA 145.68

MR 48.6429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.75411

PM7_Total_Energy_ev -2967.76617

PM7_Electronic_Energy_ev -16016.61159

PM7_Dipole_Debye 3.49822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 245.89

PM7_COSMO_Volue_cubic_ang 254.59

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.348

PM7_Electronigativity_ev 5.348

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 3.276186025200458

OPENEYE_Name phosphono (2~{S})-2,6-diaminohexanoate

SMILES C(=O)(C(CCCCN)N)OP(=O)(O)O

Canonical_SMILES NCCCC[C@@H](C(=O)OP(=O)(O)O)N

InChI 1/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14/E:(10,11,12)/F:2,3,4,5,6,1,7,8,9,11,12,10,13,14/E:(10,11)/rA:29cCCCCCCNNOOOOOPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;;;;s1;d10s11s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s12;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI195570_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p0.sdf

Formula	C₆H₁₅N₂O₅P
MW	226.17
InChIKey	UGPVGRMTKQLUNS-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.4792
PSA	145.68
MR	48.6429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.75411
PM7_Total_Energy_ev	-2967.76617
PM7_Electronic_Energy_ev	-16016.61159
PM7_Dipole_Debye	3.49822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	245.89
PM7_COSMO_Volue_cubic_ang	254.59
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.348
PM7_Electronigativity_ev	5.348
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	3.276186025200458
OPENEYE_Name	phosphono (2~{S})-2,6-diaminohexanoate
SMILES	C(=O)(C(CCCCN)N)OP(=O)(O)O
Canonical_SMILES	NCCCC[C@@H](C(=O)OP(=O)(O)O)N
InChI	1/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14/E:(10,11,12)/F:2,3,4,5,6,1,7,8,9,11,12,10,13,14/E:(10,11)/rA:29cCCCCCCNNOOOOOPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;;;;s1;d10s11s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s12;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI195570_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p0.sdf