CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187779 (2529715)

Formula C₅H₁₀NO₆P

MW 211.11

InChIKey VVBLYPMICKYZTP-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

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 -1.21

logP -1.1994

PSA 128.11

MR 43.9624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.76419

PM7_Total_Energy_ev -2883.61415

PM7_Electronic_Energy_ev -14911.49782

PM7_Dipole_Debye 2.21246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 195.42

PM7_COSMO_Volue_cubic_ang 211.64

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 2.4934267899376477

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

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

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

InChI 1/C5H10NO6P/c1-5(13(10,11)12)2-3(7)6(9)4(5)8/h3,7,9H,2H2,1H3,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C5H10NO6P/c1-5(13(10,11)12)2-3(7)6(9)4(5)8/h3,7,9H,2H2,1H3,(H2,10,11,12)/t3-,5-/m0/s1

AuxInfo 1/1/N:5,2,3,1,4,6,9,7,10,8,11,12,13/E:(10,11,12)/F:5,2,3,1,4,6,9,7,10,11,12,8,13/E:(10,11)/rA:23cCCCCCNOOOOOOPHHHHHHHHHH/rB:;s2;s1s2;s4;s1s3;d1;;s3;s6;;;s4d8s11s12;s2;s2;s3;s5;s5;s5;s9;s10;s11;s12;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-1.98,-.2062,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.8147,-1.8442,0;.8127,1.8173,0;-.5022,2.5426,0;.1745,-1.6369,0;-.7164,-2.7352,0;-.8201,-1.7406,0;.4889,-.1047,0;-.0527,-.4972,0;.7682,.7476,0;-2.0831,.2831,0;-1.8769,-.6955,0;-2.4693,-.3093,0;.5632,2.2506,0;-.9356,2.7919,0;.4681,-2.0417,0;-1.1212,-3.0287,0;

Duplicates CHEMBL5187779

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187779.sdf

Formula	C₅H₁₀NO₆P
MW	211.11
InChIKey	VVBLYPMICKYZTP-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
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	-1.21
logP	-1.1994
PSA	128.11
MR	43.9624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.76419
PM7_Total_Energy_ev	-2883.61415
PM7_Electronic_Energy_ev	-14911.49782
PM7_Dipole_Debye	2.21246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	195.42
PM7_COSMO_Volue_cubic_ang	211.64
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	2.4934267899376477
OPENEYE_Name	[(3~{S},5~{S})-1,5-dihydroxy-3-methyl-2-oxo-pyrrolidin-3-yl]phosphonic acid
SMILES	C1(=O)C(CC(N1O)O)(C)P(=O)(O)O
Canonical_SMILES	O[C@H]1C[C@](C(=O)N1O)(C)P(=O)(O)O
InChI	1/C5H10NO6P/c1-5(13(10,11)12)2-3(7)6(9)4(5)8/h3,7,9H,2H2,1H3,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C5H10NO6P/c1-5(13(10,11)12)2-3(7)6(9)4(5)8/h3,7,9H,2H2,1H3,(H2,10,11,12)/t3-,5-/m0/s1
AuxInfo	1/1/N:5,2,3,1,4,6,9,7,10,8,11,12,13/E:(10,11,12)/F:5,2,3,1,4,6,9,7,10,11,12,8,13/E:(10,11)/rA:23cCCCCCNOOOOOOPHHHHHHHHHH/rB:;s2;s1s2;s4;s1s3;d1;;s3;s6;;;s4d8s11s12;s2;s2;s3;s5;s5;s5;s9;s10;s11;s12;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-1.98,-.2062,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.8147,-1.8442,0;.8127,1.8173,0;-.5022,2.5426,0;.1745,-1.6369,0;-.7164,-2.7352,0;-.8201,-1.7406,0;.4889,-.1047,0;-.0527,-.4972,0;.7682,.7476,0;-2.0831,.2831,0;-1.8769,-.6955,0;-2.4693,-.3093,0;.5632,2.2506,0;-.9356,2.7919,0;.4681,-2.0417,0;-1.1212,-3.0287,0;
Duplicates	CHEMBL5187779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187779.sdf