CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02606 (2884)

Formula C₄H₁₀O

MW 74.12

InChIKey BTANRVKWQNVYAZ-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 2

Unbranched_Chain 2

Chiral_Centers 1

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 0.87

logP 0.7772

PSA 20.23

MR 22.5038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.36024

PM7_Total_Energy_ev -922.14792

PM7_Electronic_Energy_ev -3619.40398

PM7_Dipole_Debye 1.87741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.492

PM7_LUMO_Energy_ev 3.05

PM7_COSMO_Area_square_ang 124.6

PM7_COSMO_Volue_cubic_ang 112.25

PM7_Electron_Affinity_ev -3.05

PM7_Ionization_Energy_ev 10.492

PM7_Energy_Gap_ev 13.542

PM7_Global_Hardness_ev 6.771

PM7_Global_Softness_ev 0.14768867227883622

PM7_Chemical_Potential_ev -3.721

PM7_Electronigativity_ev 3.721

PM7_Back_Donation_Energy_ev -1.69275

PM7_Electrophilicity_ev 1.022436936936937

OPENEYE_Name (2~{R})-butan-2-ol

SMILES CCC(C)O

Canonical_SMILES CC[C@H](O)C

InChI 1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI_3D 1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5/rA:15cCCCCOHHHHHHHHHH/rB:;s1;s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;/rC:;0,3,0;0,1,0;0,2,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;-.5,1,0;.5,1,0;-.5,2,0;1.25,2.433,0;

Duplicates DB02606

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02606.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02606.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02606.sdf

Formula	C₄H₁₀O
MW	74.12
InChIKey	BTANRVKWQNVYAZ-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	2
Unbranched_Chain	2
Chiral_Centers	1
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	0.87
logP	0.7772
PSA	20.23
MR	22.5038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.36024
PM7_Total_Energy_ev	-922.14792
PM7_Electronic_Energy_ev	-3619.40398
PM7_Dipole_Debye	1.87741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.492
PM7_LUMO_Energy_ev	3.05
PM7_COSMO_Area_square_ang	124.6
PM7_COSMO_Volue_cubic_ang	112.25
PM7_Electron_Affinity_ev	-3.05
PM7_Ionization_Energy_ev	10.492
PM7_Energy_Gap_ev	13.542
PM7_Global_Hardness_ev	6.771
PM7_Global_Softness_ev	0.14768867227883622
PM7_Chemical_Potential_ev	-3.721
PM7_Electronigativity_ev	3.721
PM7_Back_Donation_Energy_ev	-1.69275
PM7_Electrophilicity_ev	1.022436936936937
OPENEYE_Name	(2~{R})-butan-2-ol
SMILES	CCC(C)O
Canonical_SMILES	CC[C@H](O)C
InChI	1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChI_3D	1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5/rA:15cCCCCOHHHHHHHHHH/rB:;s1;s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;/rC:;0,3,0;0,1,0;0,2,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;-.5,1,0;.5,1,0;-.5,2,0;1.25,2.433,0;
Duplicates	DB02606
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02606.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02606.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02606.sdf