CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17108_s0 (13345)

Formula C₅H₁₀NO₅P

MW 195.11

InChIKey DVZQUMSQEGOYMX-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.5178

PSA 107.88

MR 42.7626

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.30927

PM7_Total_Energy_ev -2588.75723

PM7_Electronic_Energy_ev -12840.38196

PM7_Dipole_Debye 4.33529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 188.57

PM7_COSMO_Volue_cubic_ang 199.92

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.109865057582607

OPENEYE_Name [(3~{R})-1-hydroxy-2-oxo-3-piperidyl]phosphonic acid

SMILES C1(=O)C(CCCN1O)P(=O)(O)O

Canonical_SMILES O=C1N(O)CCC[C@H]1P(=O)(O)O

InChI 1/C5H10NO5P/c7-5-4(12(9,10)11)2-1-3-6(5)8/h4,8H,1-3H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H10NO5P/c7-5-4(12(9,10)11)2-1-3-6(5)8/h4,8H,1-3H2,(H2,9,10,11)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,8,10,11,12/E:(9,10,11)/F:2,3,4,5,1,6,7,9,10,11,8,12/E:(9,10)/rA:22cCCCCCNOOOOOPHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;d1;;s6;;;s5d8s10s11;s2;s2;s3;s3;s4;s4;s5;s9;s10;s11;/rC:-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-.5225,-1.4883,0;0,3.0104,0;-2.4032,-.8079,0;-1.8031,-2.0885,0;-1.4629,-1.1481,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-.433,3.2604,0;-2.7856,-1.13,0;-1.4809,-2.4709,0;

Duplicates DB17108_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17108_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17108_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17108_s0.sdf

Formula	C₅H₁₀NO₅P
MW	195.11
InChIKey	DVZQUMSQEGOYMX-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.5178
PSA	107.88
MR	42.7626
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.30927
PM7_Total_Energy_ev	-2588.75723
PM7_Electronic_Energy_ev	-12840.38196
PM7_Dipole_Debye	4.33529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	188.57
PM7_COSMO_Volue_cubic_ang	199.92
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.109865057582607
OPENEYE_Name	[(3~{R})-1-hydroxy-2-oxo-3-piperidyl]phosphonic acid
SMILES	C1(=O)C(CCCN1O)P(=O)(O)O
Canonical_SMILES	O=C1N(O)CCC[C@H]1P(=O)(O)O
InChI	1/C5H10NO5P/c7-5-4(12(9,10)11)2-1-3-6(5)8/h4,8H,1-3H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H10NO5P/c7-5-4(12(9,10)11)2-1-3-6(5)8/h4,8H,1-3H2,(H2,9,10,11)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,8,10,11,12/E:(9,10,11)/F:2,3,4,5,1,6,7,9,10,11,8,12/E:(9,10)/rA:22cCCCCCNOOOOOPHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;d1;;s6;;;s5d8s10s11;s2;s2;s3;s3;s4;s4;s5;s9;s10;s11;/rC:-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-.5225,-1.4883,0;0,3.0104,0;-2.4032,-.8079,0;-1.8031,-2.0885,0;-1.4629,-1.1481,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-.433,3.2604,0;-2.7856,-1.13,0;-1.4809,-2.4709,0;
Duplicates	DB17108_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17108_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17108_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17108_s0.sdf