CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01733 (1966)

Formula C₃H₇O₆P

MW 170.06

InChIKey CSZRNWHGZPKNKY-HPEAKAIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

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 -1.31

logP -0.4312

PSA 113.87

MR 30.3789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.95525

PM7_Total_Energy_ev -2413.83946

PM7_Electronic_Energy_ev -10166.02216

PM7_Dipole_Debye 2.53664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 166.04

PM7_COSMO_Volue_cubic_ang 163.17

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 9.367

PM7_Global_Hardness_ev 4.6835

PM7_Global_Softness_ev 0.2135155332550443

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -1.170875

PM7_Electrophilicity_ev 3.056245356037152

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

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

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

InChI 1/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/f/h4,6-7H

InChI_3D 1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,6,5,7,8,9,10/E:(4,5)(6,7,8)/F:2,3,1,6,4,7,8,5,9,10/E:(6,7)/rA:17cCCCOOOOOOPHHHHHHH/rB:;s1s2;d1;;s1;;;s3;d5s7s8s9;s2;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-3.0981,.634,0;-.5,.866,0;-1.7321,1,0;-2.7321,-.7321,0;-1.366,-.366,0;-2.2321,.134,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-1.9821,1.433,0;-2.4821,-1.1651,0;

Duplicates DB01733

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01733.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01733.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01733.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	CSZRNWHGZPKNKY-HPEAKAIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
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	-1.31
logP	-0.4312
PSA	113.87
MR	30.3789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.95525
PM7_Total_Energy_ev	-2413.83946
PM7_Electronic_Energy_ev	-10166.02216
PM7_Dipole_Debye	2.53664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	166.04
PM7_COSMO_Volue_cubic_ang	163.17
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	9.367
PM7_Global_Hardness_ev	4.6835
PM7_Global_Softness_ev	0.2135155332550443
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-1.170875
PM7_Electrophilicity_ev	3.056245356037152
OPENEYE_Name	(2~{R})-2-phosphonooxypropanoic acid
SMILES	C(=O)(C(C)OP(=O)(O)O)O
Canonical_SMILES	OC(=O)[C@H](OP(=O)(O)O)C
InChI	1/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/f/h4,6-7H
InChI_3D	1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,6,5,7,8,9,10/E:(4,5)(6,7,8)/F:2,3,1,6,4,7,8,5,9,10/E:(6,7)/rA:17cCCCOOOOOOPHHHHHHH/rB:;s1s2;d1;;s1;;;s3;d5s7s8s9;s2;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-3.0981,.634,0;-.5,.866,0;-1.7321,1,0;-2.7321,-.7321,0;-1.366,-.366,0;-2.2321,.134,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-1.9821,1.433,0;-2.4821,-1.1651,0;
Duplicates	DB01733
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01733.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01733.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01733.sdf