CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03688 (3975)

Formula C₃H₆O₃

MW 90.08

InChIKey ALRHLSYJTWAHJZ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -0.5466

PSA 57.53

MR 19.4686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.66002

PM7_Total_Energy_ev -1335.85095

PM7_Electronic_Energy_ev -4598.99437

PM7_Dipole_Debye 2.2909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 120.51

PM7_COSMO_Volue_cubic_ang 106.08

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 11.677

PM7_Global_Hardness_ev 5.8385

PM7_Global_Softness_ev 0.1712768690588336

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.459625

PM7_Electrophilicity_ev 2.1809679069966603

OPENEYE_Name 3-hydroxypropanoic acid

SMILES C(=O)(CCO)O

Canonical_SMILES OCCC(=O)O

InChI 1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

AuxInfo 1/1/N:2,3,1,6,4,5/E:(5,6)/F:2,3,1,6,5,4/rA:12nCCCOOOHHHHHH/rB:s1;s2;d1;s1;s3;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-1.25,-3.0311,0;

Duplicates DB03688

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03688.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03688.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03688.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	ALRHLSYJTWAHJZ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-0.5466
PSA	57.53
MR	19.4686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.66002
PM7_Total_Energy_ev	-1335.85095
PM7_Electronic_Energy_ev	-4598.99437
PM7_Dipole_Debye	2.2909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	120.51
PM7_COSMO_Volue_cubic_ang	106.08
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	11.677
PM7_Global_Hardness_ev	5.8385
PM7_Global_Softness_ev	0.1712768690588336
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.459625
PM7_Electrophilicity_ev	2.1809679069966603
OPENEYE_Name	3-hydroxypropanoic acid
SMILES	C(=O)(CCO)O
Canonical_SMILES	OCCC(=O)O
InChI	1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
AuxInfo	1/1/N:2,3,1,6,4,5/E:(5,6)/F:2,3,1,6,5,4/rA:12nCCCOOOHHHHHH/rB:s1;s2;d1;s1;s3;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-1.25,-3.0311,0;
Duplicates	DB03688
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03688.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03688.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03688.sdf