CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01832_t1 (2066)

Formula C₅H₇O₅P

MW 178.08

InChIKey LRDSRLJBGPZYJW-VZAPRIGKNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.4131

PSA 104.64

MR 38.8439

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.77056

PM7_Total_Energy_ev -2363.14405

PM7_Electronic_Energy_ev -9921.16819

PM7_Dipole_Debye 10.15922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.609

PM7_LUMO_Energy_ev 8.154

PM7_COSMO_Area_square_ang 190.25

PM7_COSMO_Volue_cubic_ang 189.99

PM7_Electron_Affinity_ev -8.154

PM7_Ionization_Energy_ev 1.609

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev 3.2725

PM7_Electronigativity_ev -3.2725

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 1.09692269281983

OPENEYE_Name (~{Z})-3-hydroxy-4-[methyl(oxido)phosphoryl]but-2-enoate

SMILES C(=CC(=O)[O-])(CP(=O)(C)[O-])O

Canonical_SMILES O/C(=CC(=O)O)/C[P@@](=O)(O)C

InChI 1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)(H,9,10)/p-2/fC5H7O5P/q-2

InChI_3D 1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)(H,9,10)/b4-2-

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCOOOO-O-PHHHHHHH/rB:;;w1s2;s1;s1;d2;;s2;;s3s5d8s10;s3;s3;s3;s4;s5;s5;s6;/rC:;1.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1.866,-1.2321,0;2.5,-.866,0;-.134,-2.2321,0;-1,-1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;

Duplicates DB01832_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t1.sdf

Formula	C₅H₇O₅P
MW	178.08
InChIKey	LRDSRLJBGPZYJW-VZAPRIGKNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.4131
PSA	104.64
MR	38.8439
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.77056
PM7_Total_Energy_ev	-2363.14405
PM7_Electronic_Energy_ev	-9921.16819
PM7_Dipole_Debye	10.15922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.609
PM7_LUMO_Energy_ev	8.154
PM7_COSMO_Area_square_ang	190.25
PM7_COSMO_Volue_cubic_ang	189.99
PM7_Electron_Affinity_ev	-8.154
PM7_Ionization_Energy_ev	1.609
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	3.2725
PM7_Electronigativity_ev	-3.2725
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	1.09692269281983
OPENEYE_Name	(~{Z})-3-hydroxy-4-[methyl(oxido)phosphoryl]but-2-enoate
SMILES	C(=CC(=O)[O-])(CP(=O)(C)[O-])O
Canonical_SMILES	O/C(=CC(=O)O)/C[P@@](=O)(O)C
InChI	1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)(H,9,10)/p-2/fC5H7O5P/q-2
InChI_3D	1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)(H,9,10)/b4-2-
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCOOOO-O-PHHHHHHH/rB:;;w1s2;s1;s1;d2;;s2;;s3s5d8s10;s3;s3;s3;s4;s5;s5;s6;/rC:;1.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1.866,-1.2321,0;2.5,-.866,0;-.134,-2.2321,0;-1,-1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	DB01832_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t1.sdf