CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03248 (3528)

Formula C₄H₉O₆P

MW 184.09

InChIKey OETAGSCBSKODFW-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.0411

PSA 113.87

MR 35.1859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.66818

PM7_Total_Energy_ev -2563.72792

PM7_Electronic_Energy_ev -11762.77845

PM7_Dipole_Debye 2.56885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 181.6

PM7_COSMO_Volue_cubic_ang 186.64

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 3.048409696224195

OPENEYE_Name (2~{R})-2-phosphonooxybutanoic acid

SMILES C(=O)(C(CC)OP(=O)(O)O)O

Canonical_SMILES CC[C@H](C(=O)O)OP(=O)(O)O

InChI 1/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,4,1,7,5,8,9,6,10,11/E:(7,8)/rA:20cCCCCOOOOOOPHHHHHHHHH/rB:;s2;s1s3;d1;;s1;;;s4;d6s8s9s10;s2;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;2.0981,-2.366,0;-.5,.866,0;1.7321,-1,0;.7321,-2.7321,0;.366,-1.366,0;1.2321,-1.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;2.2321,-1,0;.2321,-2.7321,0;

Duplicates DB03248

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03248.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03248.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03248.sdf

Formula	C₄H₉O₆P
MW	184.09
InChIKey	OETAGSCBSKODFW-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.0411
PSA	113.87
MR	35.1859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.66818
PM7_Total_Energy_ev	-2563.72792
PM7_Electronic_Energy_ev	-11762.77845
PM7_Dipole_Debye	2.56885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	181.6
PM7_COSMO_Volue_cubic_ang	186.64
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	3.048409696224195
OPENEYE_Name	(2~{R})-2-phosphonooxybutanoic acid
SMILES	C(=O)(C(CC)OP(=O)(O)O)O
Canonical_SMILES	CC[C@H](C(=O)O)OP(=O)(O)O
InChI	1/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,4,1,7,5,8,9,6,10,11/E:(7,8)/rA:20cCCCCOOOOOOPHHHHHHHHH/rB:;s2;s1s3;d1;;s1;;;s4;d6s8s9s10;s2;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;2.0981,-2.366,0;-.5,.866,0;1.7321,-1,0;.7321,-2.7321,0;.366,-1.366,0;1.2321,-1.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;2.2321,-1,0;.2321,-2.7321,0;
Duplicates	DB03248
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03248.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03248.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03248.sdf