CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09462 (8997)

Formula C₃H₈O₃

MW 92.09

InChIKey PEDCQBHIVMGVHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -1.6681

PSA 60.69

MR 20.0204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.87891

PM7_Total_Energy_ev -1362.44506

PM7_Electronic_Energy_ev -4997.31831

PM7_Dipole_Debye 3.82071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.618

PM7_LUMO_Energy_ev 1.916

PM7_COSMO_Area_square_ang 124.96

PM7_COSMO_Volue_cubic_ang 112.49

PM7_Electron_Affinity_ev -1.916

PM7_Ionization_Energy_ev 10.618

PM7_Energy_Gap_ev 12.534

PM7_Global_Hardness_ev 6.267

PM7_Global_Softness_ev 0.15956598053295037

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -1.56675

PM7_Electrophilicity_ev 1.5103878251156853

OPENEYE_Name glycerol

SMILES C(C(CO)O)O

Canonical_SMILES OCC(CO)O

InChI 1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

InChI_3D 1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:14nCCCOOOHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;.567,1.25,0;

Duplicates DB09462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09462.sdf

Formula	C₃H₈O₃
MW	92.09
InChIKey	PEDCQBHIVMGVHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-1.6681
PSA	60.69
MR	20.0204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.87891
PM7_Total_Energy_ev	-1362.44506
PM7_Electronic_Energy_ev	-4997.31831
PM7_Dipole_Debye	3.82071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.618
PM7_LUMO_Energy_ev	1.916
PM7_COSMO_Area_square_ang	124.96
PM7_COSMO_Volue_cubic_ang	112.49
PM7_Electron_Affinity_ev	-1.916
PM7_Ionization_Energy_ev	10.618
PM7_Energy_Gap_ev	12.534
PM7_Global_Hardness_ev	6.267
PM7_Global_Softness_ev	0.15956598053295037
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-1.56675
PM7_Electrophilicity_ev	1.5103878251156853
OPENEYE_Name	glycerol
SMILES	C(C(CO)O)O
Canonical_SMILES	OCC(CO)O
InChI	1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChI_3D	1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:14nCCCOOOHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;.567,1.25,0;
Duplicates	DB09462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09462.sdf