CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01819 (2049)

Formula C₃H₅O₆P

MW 168.04

InChIKey DTBNBXWJWCWCIK-HPEAKAIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

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 -0.97

logP -0.306

PSA 113.87

MR 29.9049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.15343

PM7_Total_Energy_ev -2385.88124

PM7_Electronic_Energy_ev -9351.30039

PM7_Dipole_Debye 2.18626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 168.57

PM7_COSMO_Volue_cubic_ang 161.86

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 3.5940702332361516

OPENEYE_Name 2-phosphonooxyprop-2-enoic acid

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

Canonical_SMILES OC(=O)C(=C)OP(=O)(O)O

InChI 1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H

InChI_3D 1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10/E:(4,5)(6,7,8)/F:1,2,3,6,4,7,8,5,9,10/E:(6,7)/rA:15nCCCOOOOOOPHHHHH/rB:d1;s2;d3;;s3;;;s2;d5s7s8s9;s1;s1;s6;s7;s8;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;.5,-2.5981,0;1,1.7321,0;.134,-1.2321,0;1.866,-2.2321,0;1.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,2.1651,0;-.299,-1.4821,0;2.299,-1.9821,0;

Duplicates DB01819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01819.sdf

Formula	C₃H₅O₆P
MW	168.04
InChIKey	DTBNBXWJWCWCIK-HPEAKAIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
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	-0.97
logP	-0.306
PSA	113.87
MR	29.9049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.15343
PM7_Total_Energy_ev	-2385.88124
PM7_Electronic_Energy_ev	-9351.30039
PM7_Dipole_Debye	2.18626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	168.57
PM7_COSMO_Volue_cubic_ang	161.86
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	3.5940702332361516
OPENEYE_Name	2-phosphonooxyprop-2-enoic acid
SMILES	C=C(C(=O)O)OP(=O)(O)O
Canonical_SMILES	OC(=O)C(=C)OP(=O)(O)O
InChI	1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H
InChI_3D	1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10/E:(4,5)(6,7,8)/F:1,2,3,6,4,7,8,5,9,10/E:(6,7)/rA:15nCCCOOOOOOPHHHHH/rB:d1;s2;d3;;s3;;;s2;d5s7s8s9;s1;s1;s6;s7;s8;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;.5,-2.5981,0;1,1.7321,0;.134,-1.2321,0;1.866,-2.2321,0;1.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,2.1651,0;-.299,-1.4821,0;2.299,-1.9821,0;
Duplicates	DB01819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01819.sdf