CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01756 (1989)

Formula C₄H₉O₈P

MW 216.08

InChIKey ZCZXOHUILRHRQJ-LTOSFFJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.44

logP -2.0979

PSA 154.33

MR 37.5095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.34804

PM7_Total_Energy_ev -3153.96174

PM7_Electronic_Energy_ev -15422.42766

PM7_Dipole_Debye 4.01815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 199.28

PM7_COSMO_Volue_cubic_ang 209.31

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 9.842

PM7_Global_Hardness_ev 4.921

PM7_Global_Softness_ev 0.203210729526519

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.23025

PM7_Electrophilicity_ev 2.6812404998983945

OPENEYE_Name (2~{R},3~{S})-2,3-dihydroxy-4-phosphonooxy-butanoic acid

SMILES C(=O)(C(C(COP(=O)(O)O)O)O)O

Canonical_SMILES O[C@H]([C@H](C(=O)O)O)COP(=O)(O)O

InChI 1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H

InChI_3D 1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1

AuxInfo 1/1/N:2,4,3,1,9,8,5,7,6,10,11,12,13/E:(7,8)(9,10,11)/F:2,4,3,1,9,8,7,5,10,11,6,12,13/E:(9,10)/rA:22cCCCCOOOOOOOOPHHHHHHHHH/rB:;s1;s2s3;d1;;s1;s3;s4;;;s2;d6s10s11s12;s2;s2;s3;s4;s7;s8;s9;s10;s11;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-3,-5.1962,0;-.5,.866,0;.366,-1.366,0;-1.866,-1.2321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;.799,-1.116,0;-2.299,-1.4821,0;-3.799,-4.0801,0;-1.201,-4.5801,0;

Duplicates DB01756;DB03108

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01756.sdf

Formula	C₄H₉O₈P
MW	216.08
InChIKey	ZCZXOHUILRHRQJ-LTOSFFJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.44
logP	-2.0979
PSA	154.33
MR	37.5095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.34804
PM7_Total_Energy_ev	-3153.96174
PM7_Electronic_Energy_ev	-15422.42766
PM7_Dipole_Debye	4.01815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	199.28
PM7_COSMO_Volue_cubic_ang	209.31
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	9.842
PM7_Global_Hardness_ev	4.921
PM7_Global_Softness_ev	0.203210729526519
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.23025
PM7_Electrophilicity_ev	2.6812404998983945
OPENEYE_Name	(2~{R},3~{S})-2,3-dihydroxy-4-phosphonooxy-butanoic acid
SMILES	C(=O)(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@H]([C@H](C(=O)O)O)COP(=O)(O)O
InChI	1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H
InChI_3D	1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1
AuxInfo	1/1/N:2,4,3,1,9,8,5,7,6,10,11,12,13/E:(7,8)(9,10,11)/F:2,4,3,1,9,8,7,5,10,11,6,12,13/E:(9,10)/rA:22cCCCCOOOOOOOOPHHHHHHHHH/rB:;s1;s2s3;d1;;s1;s3;s4;;;s2;d6s10s11s12;s2;s2;s3;s4;s7;s8;s9;s10;s11;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-3,-5.1962,0;-.5,.866,0;.366,-1.366,0;-1.866,-1.2321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;.799,-1.116,0;-2.299,-1.4821,0;-3.799,-4.0801,0;-1.201,-4.5801,0;
Duplicates	DB01756;DB03108
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01756.sdf