CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00828 (933)

Formula C₃H₇O₄P

MW 138.06

InChIKey YMDXZJFXQJVXBF-NUMVZRSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP -0.0911

PSA 79.87

MR 26.4931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.54009

PM7_Total_Energy_ev -1820.95186

PM7_Electronic_Energy_ev -6872.53316

PM7_Dipole_Debye 2.88065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 148.77

PM7_COSMO_Volue_cubic_ang 143.84

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 2.3885270207970493

OPENEYE_Name [(2~{R},3~{S})-3-methyloxiran-2-yl]phosphonic acid

SMILES C1(C(O1)P(=O)(O)O)C

Canonical_SMILES C[C@@H]1O[C@@H]1P(=O)(O)O

InChI 1/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1

AuxInfo 1/1/N:3,1,2,4,6,7,5,8/E:(4,5,6)/F:3,1,2,6,7,4,5,8/E:(4,5)/rA:15cCCCOOOOPHHHHHHH/rB:s1;s1;;s1s2;;;s2d4s6s7;s1;s2;s3;s3;s3;s6;s7;/rC:;1,0,0;-.1733,-.9849,0;1.5986,1.2813,0;.5,.8682,0;2.2813,-.5986,0;2.8799,.6827,0;1.9399,.3413,0;-.47,.1707,0;1.0866,-.4924,0;.3191,-1.0715,0;-.2599,-1.4773,0;-.6657,-.8982,0;2.7736,-.6858,0;2.9671,1.175,0;

Duplicates DB00828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00828.sdf

Formula	C₃H₇O₄P
MW	138.06
InChIKey	YMDXZJFXQJVXBF-NUMVZRSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	-0.0911
PSA	79.87
MR	26.4931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.54009
PM7_Total_Energy_ev	-1820.95186
PM7_Electronic_Energy_ev	-6872.53316
PM7_Dipole_Debye	2.88065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	148.77
PM7_COSMO_Volue_cubic_ang	143.84
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	2.3885270207970493
OPENEYE_Name	[(2~{R},3~{S})-3-methyloxiran-2-yl]phosphonic acid
SMILES	C1(C(O1)P(=O)(O)O)C
Canonical_SMILES	C[C@@H]1O[C@@H]1P(=O)(O)O
InChI	1/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
AuxInfo	1/1/N:3,1,2,4,6,7,5,8/E:(4,5,6)/F:3,1,2,6,7,4,5,8/E:(4,5)/rA:15cCCCOOOOPHHHHHHH/rB:s1;s1;;s1s2;;;s2d4s6s7;s1;s2;s3;s3;s3;s6;s7;/rC:;1,0,0;-.1733,-.9849,0;1.5986,1.2813,0;.5,.8682,0;2.2813,-.5986,0;2.8799,.6827,0;1.9399,.3413,0;-.47,.1707,0;1.0866,-.4924,0;.3191,-1.0715,0;-.2599,-1.4773,0;-.6657,-.8982,0;2.7736,-.6858,0;2.9671,1.175,0;
Duplicates	DB00828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00828.sdf