CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185604_s0 (2527399)

Formula C₄H₈NO₆P

MW 197.08

InChIKey CGWBGDOPBYWJKZ-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -1.5895

PSA 128.11

MR 39.1174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.12138

PM7_Total_Energy_ev -2733.74161

PM7_Electronic_Energy_ev -12885.50596

PM7_Dipole_Debye 3.11862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 189.96

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 2.6504411014246227

OPENEYE_Name [(3~{S},5~{R})-1,5-dihydroxy-2-oxo-pyrrolidin-3-yl]phosphonic acid

SMILES C1(=O)C(CC(N1O)O)P(=O)(O)O

Canonical_SMILES O[C@@H]1C[C@@H](C(=O)N1O)P(=O)(O)O

InChI 1/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/t2-,3+/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,9,7,10,11,12/E:(9,10,11)/F:2,3,4,1,5,8,6,9,10,11,7,12/E:(9,10)/rA:20cCCCCNOOOOOOPHHHHHHHH/rB:;s1s2;s2;s1s4;d1;;s4;s5;;;s3d7s10s11;s2;s2;s3;s4;s8;s9;s10;s11;/rC:-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.1745,-1.6369,0;.8127,1.8173,0;-.5022,2.5426,0;-1.8147,-1.8442,0;-.7164,-2.7352,0;-.8201,-1.7406,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;.5632,2.2506,0;-.9356,2.7919,0;-2.0185,-2.3008,0;-.2598,-2.939,0;

Duplicates CHEMBL5185604_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185604_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185604_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185604_s0.sdf

Formula	C₄H₈NO₆P
MW	197.08
InChIKey	CGWBGDOPBYWJKZ-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-1.5895
PSA	128.11
MR	39.1174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.12138
PM7_Total_Energy_ev	-2733.74161
PM7_Electronic_Energy_ev	-12885.50596
PM7_Dipole_Debye	3.11862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	189.96
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	2.6504411014246227
OPENEYE_Name	[(3~{S},5~{R})-1,5-dihydroxy-2-oxo-pyrrolidin-3-yl]phosphonic acid
SMILES	C1(=O)C(CC(N1O)O)P(=O)(O)O
Canonical_SMILES	O[C@@H]1C[C@@H](C(=O)N1O)P(=O)(O)O
InChI	1/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/t2-,3+/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,9,7,10,11,12/E:(9,10,11)/F:2,3,4,1,5,8,6,9,10,11,7,12/E:(9,10)/rA:20cCCCCNOOOOOOPHHHHHHHH/rB:;s1s2;s2;s1s4;d1;;s4;s5;;;s3d7s10s11;s2;s2;s3;s4;s8;s9;s10;s11;/rC:-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.1745,-1.6369,0;.8127,1.8173,0;-.5022,2.5426,0;-1.8147,-1.8442,0;-.7164,-2.7352,0;-.8201,-1.7406,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;.5632,2.2506,0;-.9356,2.7919,0;-2.0185,-2.3008,0;-.2598,-2.939,0;
Duplicates	CHEMBL5185604_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185604_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185604_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185604_s0.sdf