CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03564 (3843)

Formula C₆H₁₄O₂

MW 118.18

InChIKey SVTBMSDMJJWYQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 0.73

logP 0.5282

PSA 40.46

MR 33.3176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.35115

PM7_Total_Energy_ev -1517.29448

PM7_Electronic_Energy_ev -7443.75906

PM7_Dipole_Debye 3.16298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev 3.144

PM7_COSMO_Area_square_ang 166.86

PM7_COSMO_Volue_cubic_ang 169.54

PM7_Electron_Affinity_ev -3.144

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 13.364

PM7_Global_Hardness_ev 6.682

PM7_Global_Softness_ev 0.14965579167913798

PM7_Chemical_Potential_ev -3.538

PM7_Electronigativity_ev 3.538

PM7_Back_Donation_Energy_ev -1.6705

PM7_Electrophilicity_ev 0.9366539958096378

OPENEYE_Name (4~{S})-2-methylpentane-2,4-diol

SMILES CC(CC(C)(C)O)O

Canonical_SMILES C[C@@H](CC(O)(C)C)O

InChI 1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

InChI_3D 1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:22cCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s8;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,4,0;0,4.5,0;.5,4,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;-1.25,3.433,0;

Duplicates DB03564

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03564.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03564.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03564.sdf

Formula	C₆H₁₄O₂
MW	118.18
InChIKey	SVTBMSDMJJWYQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	0.73
logP	0.5282
PSA	40.46
MR	33.3176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.35115
PM7_Total_Energy_ev	-1517.29448
PM7_Electronic_Energy_ev	-7443.75906
PM7_Dipole_Debye	3.16298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	3.144
PM7_COSMO_Area_square_ang	166.86
PM7_COSMO_Volue_cubic_ang	169.54
PM7_Electron_Affinity_ev	-3.144
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	13.364
PM7_Global_Hardness_ev	6.682
PM7_Global_Softness_ev	0.14965579167913798
PM7_Chemical_Potential_ev	-3.538
PM7_Electronigativity_ev	3.538
PM7_Back_Donation_Energy_ev	-1.6705
PM7_Electrophilicity_ev	0.9366539958096378
OPENEYE_Name	(4~{S})-2-methylpentane-2,4-diol
SMILES	CC(CC(C)(C)O)O
Canonical_SMILES	C[C@@H](CC(O)(C)C)O
InChI	1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
InChI_3D	1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:22cCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s8;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,4,0;0,4.5,0;.5,4,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;-1.25,3.433,0;
Duplicates	DB03564
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03564.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03564.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03564.sdf