CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02774 (3044)

Formula C₃H₈O₂

MW 76.1

InChIKey YPFDHNVEDLHUCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP -0.6389

PSA 40.46

MR 18.8586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.08453

PM7_Total_Energy_ev -1067.11056

PM7_Electronic_Energy_ev -3643.95629

PM7_Dipole_Debye 3.69423

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev 2.555

PM7_COSMO_Area_square_ang 118.64

PM7_COSMO_Volue_cubic_ang 102.13

PM7_Electron_Affinity_ev -2.555

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 13.207

PM7_Global_Hardness_ev 6.6035

PM7_Global_Softness_ev 0.15143484515787084

PM7_Chemical_Potential_ev -4.0485

PM7_Electronigativity_ev 4.0485

PM7_Back_Donation_Energy_ev -1.650875

PM7_Electrophilicity_ev 1.241035227530855

OPENEYE_Name propane-1,3-diol

SMILES C(CO)CO

Canonical_SMILES OCCCO

InChI 1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

InChI_3D 1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:13nCCCOOHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;-2.25,-.433,0;

Duplicates DB02774

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02774.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02774.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02774.sdf

Formula	C₃H₈O₂
MW	76.1
InChIKey	YPFDHNVEDLHUCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	-0.6389
PSA	40.46
MR	18.8586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.08453
PM7_Total_Energy_ev	-1067.11056
PM7_Electronic_Energy_ev	-3643.95629
PM7_Dipole_Debye	3.69423
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	2.555
PM7_COSMO_Area_square_ang	118.64
PM7_COSMO_Volue_cubic_ang	102.13
PM7_Electron_Affinity_ev	-2.555
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	13.207
PM7_Global_Hardness_ev	6.6035
PM7_Global_Softness_ev	0.15143484515787084
PM7_Chemical_Potential_ev	-4.0485
PM7_Electronigativity_ev	4.0485
PM7_Back_Donation_Energy_ev	-1.650875
PM7_Electrophilicity_ev	1.241035227530855
OPENEYE_Name	propane-1,3-diol
SMILES	C(CO)CO
Canonical_SMILES	OCCCO
InChI	1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChI_3D	1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:13nCCCOOHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;-2.25,-.433,0;
Duplicates	DB02774
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02774.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02774.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02774.sdf