CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03211 (3485)

Formula C₅H₉O₄P

MW 164.1

InChIKey UBLMBCUBDKMVMQ-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.3093

PSA 84.41

MR 36.8621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.90006

PM7_Total_Energy_ev -2094.22665

PM7_Electronic_Energy_ev -8825.23505

PM7_Dipole_Debye 2.64326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 186.27

PM7_COSMO_Volue_cubic_ang 186.94

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 3.0234957283680175

OPENEYE_Name 3-formylbut-3-enylphosphonic acid

SMILES C=C(C=O)CCP(=O)(O)O

Canonical_SMILES O=CC(=C)CCP(=O)(O)O

InChI 1/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,10/E:(7,8,9)/F:1,4,5,2,3,6,8,9,7,10/E:(7,8)/rA:19nCCCCCOOOOPHHHHHHHHH/rB:;d1s2;s3;s4;d2;;;;s5d7s8s9;s1;s1;s2;s4;s4;s5;s5;s8;s9;/rC:;1.5,.866,0;1,0,0;1.5,-.866,0;2,-1.7321,0;2.5,.866,0;3.366,-2.0981,0;1.634,-3.0981,0;3,-3.4641,0;2.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,1.299,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;1.634,-3.5981,0;3.5,-3.4641,0;

Duplicates DB03211

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03211.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03211.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03211.sdf

Formula	C₅H₉O₄P
MW	164.1
InChIKey	UBLMBCUBDKMVMQ-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.3093
PSA	84.41
MR	36.8621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.90006
PM7_Total_Energy_ev	-2094.22665
PM7_Electronic_Energy_ev	-8825.23505
PM7_Dipole_Debye	2.64326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	186.27
PM7_COSMO_Volue_cubic_ang	186.94
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	3.0234957283680175
OPENEYE_Name	3-formylbut-3-enylphosphonic acid
SMILES	C=C(C=O)CCP(=O)(O)O
Canonical_SMILES	O=CC(=C)CCP(=O)(O)O
InChI	1/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,10/E:(7,8,9)/F:1,4,5,2,3,6,8,9,7,10/E:(7,8)/rA:19nCCCCCOOOOPHHHHHHHHH/rB:;d1s2;s3;s4;d2;;;;s5d7s8s9;s1;s1;s2;s4;s4;s5;s5;s8;s9;/rC:;1.5,.866,0;1,0,0;1.5,-.866,0;2,-1.7321,0;2.5,.866,0;3.366,-2.0981,0;1.634,-3.0981,0;3,-3.4641,0;2.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,1.299,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;1.634,-3.5981,0;3.5,-3.4641,0;
Duplicates	DB03211
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03211.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03211.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03211.sdf