CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03379 (3663)

Formula C₃H₇O₅P

MW 154.06

InChIKey NLBSQHGCGGFVJW-HPEAKAIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -0.3612

PSA 104.64

MR 29.2939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.05587

PM7_Total_Energy_ev -2118.2552

PM7_Electronic_Energy_ev -8074.13354

PM7_Dipole_Debye 1.30527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev 0.389

PM7_COSMO_Area_square_ang 164.69

PM7_COSMO_Volue_cubic_ang 157.69

PM7_Electron_Affinity_ev -0.389

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 10.45

PM7_Global_Hardness_ev 5.225

PM7_Global_Softness_ev 0.19138755980861244

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.30625

PM7_Electrophilicity_ev 2.2379804784688995

OPENEYE_Name 3-phosphonopropanoic acid

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

Canonical_SMILES OC(=O)CCP(=O)(O)O

InChI 1/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H

InChI_3D 1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)

AuxInfo 1/1/N:2,3,1,4,6,5,7,8,9/E:(4,5)(6,7,8)/F:2,3,1,6,4,7,8,5,9/E:(6,7)/rA:16nCCCOOOOOPHHHHHHH/rB:s1;s2;d1;;s1;;;s3d5s7s8;s2;s2;s3;s3;s6;s7;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.634,-3.0981,0;-.5,.866,0;-2.366,-2.0981,0;-2,-3.4641,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-2.799,-2.3481,0;-1.75,-3.8971,0;

Duplicates DB03379

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03379.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03379.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03379.sdf

Formula	C₃H₇O₅P
MW	154.06
InChIKey	NLBSQHGCGGFVJW-HPEAKAIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-0.3612
PSA	104.64
MR	29.2939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.05587
PM7_Total_Energy_ev	-2118.2552
PM7_Electronic_Energy_ev	-8074.13354
PM7_Dipole_Debye	1.30527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	0.389
PM7_COSMO_Area_square_ang	164.69
PM7_COSMO_Volue_cubic_ang	157.69
PM7_Electron_Affinity_ev	-0.389
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	10.45
PM7_Global_Hardness_ev	5.225
PM7_Global_Softness_ev	0.19138755980861244
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.30625
PM7_Electrophilicity_ev	2.2379804784688995
OPENEYE_Name	3-phosphonopropanoic acid
SMILES	C(=O)(CCP(=O)(O)O)O
Canonical_SMILES	OC(=O)CCP(=O)(O)O
InChI	1/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H
InChI_3D	1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
AuxInfo	1/1/N:2,3,1,4,6,5,7,8,9/E:(4,5)(6,7,8)/F:2,3,1,6,4,7,8,5,9/E:(6,7)/rA:16nCCCOOOOOPHHHHHHH/rB:s1;s2;d1;;s1;;;s3d5s7s8;s2;s2;s3;s3;s6;s7;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.634,-3.0981,0;-.5,.866,0;-2.366,-2.0981,0;-2,-3.4641,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-2.799,-2.3481,0;-1.75,-3.8971,0;
Duplicates	DB03379
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03379.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03379.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03379.sdf