CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193347_s0 (2535833)

Formula C₄H₈NO₅P

MW 181.08

InChIKey UJMQJOPXICRHCL-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

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 -1.28

logP -0.9079

PSA 107.88

MR 37.9556

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.00387

PM7_Total_Energy_ev -2438.56082

PM7_Electronic_Energy_ev -11136.46991

PM7_Dipole_Debye 3.55585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 175.64

PM7_COSMO_Volue_cubic_ang 181.04

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.267760975743607

OPENEYE_Name [(3~{S})-1-hydroxy-2-oxo-pyrrolidin-3-yl]phosphonic acid

SMILES C1(=O)C(CCN1O)P(=O)(O)O

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

InChI 1/C4H8NO5P/c6-4-3(11(8,9)10)1-2-5(4)7/h3,7H,1-2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H8NO5P/c6-4-3(11(8,9)10)1-2-5(4)7/h3,7H,1-2H2,(H2,8,9,10)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,8,7,9,10,11/E:(8,9,10)/F:2,3,4,1,5,6,8,9,10,7,11/E:(8,9)/rA:19cCCCCNOOOOOPHHHHHHHH/rB:;s2;s1s2;s1s3;d1;;s5;;;s4d7s9s10;s2;s2;s3;s3;s4;s8;s9;s10;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;.1745,-1.6369,0;-.5022,2.5426,0;-1.8147,-1.8442,0;-.7164,-2.7352,0;-.8201,-1.7406,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.9356,2.7919,0;-2.0185,-2.3008,0;-.2598,-2.939,0;

Duplicates CHEMBL5193347_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193347_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193347_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193347_s0.sdf

Formula	C₄H₈NO₅P
MW	181.08
InChIKey	UJMQJOPXICRHCL-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
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	-1.28
logP	-0.9079
PSA	107.88
MR	37.9556
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.00387
PM7_Total_Energy_ev	-2438.56082
PM7_Electronic_Energy_ev	-11136.46991
PM7_Dipole_Debye	3.55585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	175.64
PM7_COSMO_Volue_cubic_ang	181.04
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.267760975743607
OPENEYE_Name	[(3~{S})-1-hydroxy-2-oxo-pyrrolidin-3-yl]phosphonic acid
SMILES	C1(=O)C(CCN1O)P(=O)(O)O
Canonical_SMILES	O=C1N(O)CC[C@@H]1P(=O)(O)O
InChI	1/C4H8NO5P/c6-4-3(11(8,9)10)1-2-5(4)7/h3,7H,1-2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H8NO5P/c6-4-3(11(8,9)10)1-2-5(4)7/h3,7H,1-2H2,(H2,8,9,10)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,8,7,9,10,11/E:(8,9,10)/F:2,3,4,1,5,6,8,9,10,7,11/E:(8,9)/rA:19cCCCCNOOOOOPHHHHHHHH/rB:;s2;s1s2;s1s3;d1;;s5;;;s4d7s9s10;s2;s2;s3;s3;s4;s8;s9;s10;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;.1745,-1.6369,0;-.5022,2.5426,0;-1.8147,-1.8442,0;-.7164,-2.7352,0;-.8201,-1.7406,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.9356,2.7919,0;-2.0185,-2.3008,0;-.2598,-2.939,0;
Duplicates	CHEMBL5193347_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193347_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193347_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193347_s0.sdf