CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02663_p0 (2942)

Formula C₅H₁₂NO₄P

MW 181.13

InChIKey IAJOBQBIJHVGMQ-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP 0.3889

PSA 110.43

MR 40.4535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.03044

PM7_Total_Energy_ev -2321.28849

PM7_Electronic_Energy_ev -10934.52181

PM7_Dipole_Debye 2.79244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev 0.336

PM7_COSMO_Area_square_ang 201.9

PM7_COSMO_Volue_cubic_ang 208.48

PM7_Electron_Affinity_ev -0.336

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 9.881

PM7_Global_Hardness_ev 4.9405

PM7_Global_Softness_ev 0.2024086630907803

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.235125

PM7_Electrophilicity_ev 2.1456755642141485

OPENEYE_Name (2~{R})-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

SMILES C(=O)(C(CCP(=O)(C)O)N)O

Canonical_SMILES OC(=O)[C@@H](CC[P@@](=O)(O)C)N

InChI 1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,8,10,11/E:(7,8)(9,10)/F:2,3,4,5,1,6,9,7,10,8,11/rA:23cCCCCCNOOOOPHHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;;s2s4d8s10;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;2.5981,-1.5,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.3481,-1.067,0;

Duplicates DB02663_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p0.sdf

Formula	C₅H₁₂NO₄P
MW	181.13
InChIKey	IAJOBQBIJHVGMQ-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	0.3889
PSA	110.43
MR	40.4535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.03044
PM7_Total_Energy_ev	-2321.28849
PM7_Electronic_Energy_ev	-10934.52181
PM7_Dipole_Debye	2.79244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	0.336
PM7_COSMO_Area_square_ang	201.9
PM7_COSMO_Volue_cubic_ang	208.48
PM7_Electron_Affinity_ev	-0.336
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	9.881
PM7_Global_Hardness_ev	4.9405
PM7_Global_Softness_ev	0.2024086630907803
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.235125
PM7_Electrophilicity_ev	2.1456755642141485
OPENEYE_Name	(2~{R})-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES	C(=O)(C(CCP(=O)(C)O)N)O
Canonical_SMILES	OC(=O)[C@@H](CC[P@@](=O)(O)C)N
InChI	1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,8,10,11/E:(7,8)(9,10)/F:2,3,4,5,1,6,9,7,10,8,11/rA:23cCCCCCNOOOOPHHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;;s2s4d8s10;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;2.5981,-1.5,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.3481,-1.067,0;
Duplicates	DB02663_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p0.sdf