CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03900 (4196)

Formula C₄H₁₀O

MW 74.12

InChIKey DKGAVHZHDRPRBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

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 0.76

logP 0.7772

PSA 20.23

MR 22.5418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.94851

PM7_Total_Energy_ev -922.39346

PM7_Electronic_Energy_ev -3690.93629

PM7_Dipole_Debye 1.99146

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.53

PM7_LUMO_Energy_ev 3.105

PM7_COSMO_Area_square_ang 123.14

PM7_COSMO_Volue_cubic_ang 114.71

PM7_Electron_Affinity_ev -3.105

PM7_Ionization_Energy_ev 10.53

PM7_Energy_Gap_ev 13.635

PM7_Global_Hardness_ev 6.8175

PM7_Global_Softness_ev 0.14668133480014667

PM7_Chemical_Potential_ev -3.7125

PM7_Electronigativity_ev 3.7125

PM7_Back_Donation_Energy_ev -1.704375

PM7_Electrophilicity_ev 1.0108292079207921

OPENEYE_Name 2-methylpropan-2-ol

SMILES CC(C)(C)O

Canonical_SMILES CC(O)(C)C

InChI 1/C4H10O/c1-4(2,3)5/h5H,1-3H3

InChI_3D 1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3)/rA:15nCCCCOHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.433,2.25,0;

Duplicates DB03900

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03900.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03900.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03900.sdf

Formula	C₄H₁₀O
MW	74.12
InChIKey	DKGAVHZHDRPRBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
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	0.76
logP	0.7772
PSA	20.23
MR	22.5418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.94851
PM7_Total_Energy_ev	-922.39346
PM7_Electronic_Energy_ev	-3690.93629
PM7_Dipole_Debye	1.99146
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.53
PM7_LUMO_Energy_ev	3.105
PM7_COSMO_Area_square_ang	123.14
PM7_COSMO_Volue_cubic_ang	114.71
PM7_Electron_Affinity_ev	-3.105
PM7_Ionization_Energy_ev	10.53
PM7_Energy_Gap_ev	13.635
PM7_Global_Hardness_ev	6.8175
PM7_Global_Softness_ev	0.14668133480014667
PM7_Chemical_Potential_ev	-3.7125
PM7_Electronigativity_ev	3.7125
PM7_Back_Donation_Energy_ev	-1.704375
PM7_Electrophilicity_ev	1.0108292079207921
OPENEYE_Name	2-methylpropan-2-ol
SMILES	CC(C)(C)O
Canonical_SMILES	CC(O)(C)C
InChI	1/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChI_3D	1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3)/rA:15nCCCCOHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.433,2.25,0;
Duplicates	DB03900
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03900.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03900.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03900.sdf