CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02325 (2592)

Formula C₃H₈O

MW 60.1

InChIKey KFZMGEQAYNKOFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.3871

PSA 20.23

MR 17.6968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.92812

PM7_Total_Energy_ev -772.29943

PM7_Electronic_Energy_ev -2654.75178

PM7_Dipole_Debye 2.16165

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.663

PM7_LUMO_Energy_ev 3.033

PM7_COSMO_Area_square_ang 105.29

PM7_COSMO_Volue_cubic_ang 91

PM7_Electron_Affinity_ev -3.033

PM7_Ionization_Energy_ev 10.663

PM7_Energy_Gap_ev 13.696

PM7_Global_Hardness_ev 6.848

PM7_Global_Softness_ev 0.14602803738317757

PM7_Chemical_Potential_ev -3.815

PM7_Electronigativity_ev 3.815

PM7_Back_Donation_Energy_ev -1.712

PM7_Electrophilicity_ev 1.0626624561915887

OPENEYE_Name propan-2-ol

SMILES CC(C)O

Canonical_SMILES CC(O)C

InChI 1/C3H8O/c1-3(2)4/h3-4H,1-2H3

InChI_3D 1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:12nCCCOHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;/rC:;0,2,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-1.25,.567,0;

Duplicates DB02325

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02325.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02325.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02325.sdf

Formula	C₃H₈O
MW	60.1
InChIKey	KFZMGEQAYNKOFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.3871
PSA	20.23
MR	17.6968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.92812
PM7_Total_Energy_ev	-772.29943
PM7_Electronic_Energy_ev	-2654.75178
PM7_Dipole_Debye	2.16165
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.663
PM7_LUMO_Energy_ev	3.033
PM7_COSMO_Area_square_ang	105.29
PM7_COSMO_Volue_cubic_ang	91
PM7_Electron_Affinity_ev	-3.033
PM7_Ionization_Energy_ev	10.663
PM7_Energy_Gap_ev	13.696
PM7_Global_Hardness_ev	6.848
PM7_Global_Softness_ev	0.14602803738317757
PM7_Chemical_Potential_ev	-3.815
PM7_Electronigativity_ev	3.815
PM7_Back_Donation_Energy_ev	-1.712
PM7_Electrophilicity_ev	1.0626624561915887
OPENEYE_Name	propan-2-ol
SMILES	CC(C)O
Canonical_SMILES	CC(O)C
InChI	1/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI_3D	1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:12nCCCOHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;/rC:;0,2,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-1.25,.567,0;
Duplicates	DB02325
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02325.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02325.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02325.sdf