CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01775_t0 (2006)

Formula C₃H₆O₃

MW 90.08

InChIKey RXKJFZQQPQGTFL-UHFFFAOYNA-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -1.4599

PSA 57.53

MR 19.0586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.41112

PM7_Total_Energy_ev -1335.16239

PM7_Electronic_Energy_ev -4576.5334

PM7_Dipole_Debye 2.18095

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.754

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 120.12

PM7_COSMO_Volue_cubic_ang 105.54

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 10.754

PM7_Energy_Gap_ev 10.51

PM7_Global_Hardness_ev 5.255

PM7_Global_Softness_ev 0.19029495718363462

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -1.31375

PM7_Electrophilicity_ev 2.8771647002854426

OPENEYE_Name 1,3-dihydroxypropan-2-one

SMILES C(=O)(CO)CO

Canonical_SMILES OCC(=O)CO

InChI 1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

InChI_3D 1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

AuxInfo 1/0/N:2,3,1,5,6,4/E:(1,2)(4,5)/rA:12nCCCOOOHHHHHH/rB:s1;s1;d1;s2;s3;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.75,-2.1651,0;-1.5,1.7321,0;

Duplicates DB01775_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t0.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	RXKJFZQQPQGTFL-UHFFFAOYNA-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-1.4599
PSA	57.53
MR	19.0586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.41112
PM7_Total_Energy_ev	-1335.16239
PM7_Electronic_Energy_ev	-4576.5334
PM7_Dipole_Debye	2.18095
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.754
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	120.12
PM7_COSMO_Volue_cubic_ang	105.54
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	10.754
PM7_Energy_Gap_ev	10.51
PM7_Global_Hardness_ev	5.255
PM7_Global_Softness_ev	0.19029495718363462
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-1.31375
PM7_Electrophilicity_ev	2.8771647002854426
OPENEYE_Name	1,3-dihydroxypropan-2-one
SMILES	C(=O)(CO)CO
Canonical_SMILES	OCC(=O)CO
InChI	1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
InChI_3D	1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
AuxInfo	1/0/N:2,3,1,5,6,4/E:(1,2)(4,5)/rA:12nCCCOOOHHHHHH/rB:s1;s1;d1;s2;s3;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.75,-2.1651,0;-1.5,1.7321,0;
Duplicates	DB01775_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t0.sdf