CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01534_s0 (1744)

Formula C₈H₁₅Cl₃O₃

MW 265.56

InChIKey QVFWZNCVPCJQOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.2411

PSA 49.69

MR 58.4426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.01428

PM7_Total_Energy_ev -2872.27525

PM7_Electronic_Energy_ev -16916.30518

PM7_Dipole_Debye 5.97758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.789

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 261.3

PM7_COSMO_Volue_cubic_ang 297.01

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 10.789

PM7_Energy_Gap_ev 10

PM7_Global_Hardness_ev 5

PM7_Global_Softness_ev 0.2

PM7_Chemical_Potential_ev -5.789

PM7_Electronigativity_ev 5.789

PM7_Back_Donation_Energy_ev -1.25

PM7_Electrophilicity_ev 3.3512521

OPENEYE_Name (4~{R})-2-methyl-4-[(1~{R})-2,2,2-trichloro-1-hydroxy-ethoxy]pentan-2-ol

SMILES CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O

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

InChI 1/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

InChI_3D 1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,12,13,14,9,10,11/E:(2,3)(9,10,11)/rA:29cCCCCCCCCOOOClClClHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s3s4;s6;s6;s7;s5s6;s8;s8;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;-2,1,0;0,3,0;-3,1,0;-2,0,0;-1,3,0;-1,1,0;-3,2,0;-3,0,0;-4,1,0;.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;-2,1.5,0;-1.567,-.25,0;-1.25,3.433,0;

Duplicates DB01534_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01534_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01534_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01534_s0.sdf

Formula	C₈H₁₅Cl₃O₃
MW	265.56
InChIKey	QVFWZNCVPCJQOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.2411
PSA	49.69
MR	58.4426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.01428
PM7_Total_Energy_ev	-2872.27525
PM7_Electronic_Energy_ev	-16916.30518
PM7_Dipole_Debye	5.97758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.789
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	261.3
PM7_COSMO_Volue_cubic_ang	297.01
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	10.789
PM7_Energy_Gap_ev	10
PM7_Global_Hardness_ev	5
PM7_Global_Softness_ev	0.2
PM7_Chemical_Potential_ev	-5.789
PM7_Electronigativity_ev	5.789
PM7_Back_Donation_Energy_ev	-1.25
PM7_Electrophilicity_ev	3.3512521
OPENEYE_Name	(4~{R})-2-methyl-4-[(1~{R})-2,2,2-trichloro-1-hydroxy-ethoxy]pentan-2-ol
SMILES	CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O
Canonical_SMILES	C[C@H](CC(O)(C)C)O[C@H](C(Cl)(Cl)Cl)O
InChI	1/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3
InChI_3D	1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,12,13,14,9,10,11/E:(2,3)(9,10,11)/rA:29cCCCCCCCCOOOClClClHHHHHHHHHHHHHHH/rB:;;;s1s4;;s2s3s4;s6;s6;s7;s5s6;s8;s8;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;-2,1,0;0,3,0;-3,1,0;-2,0,0;-1,3,0;-1,1,0;-3,2,0;-3,0,0;-4,1,0;.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;-2,1.5,0;-1.567,-.25,0;-1.25,3.433,0;
Duplicates	DB01534_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01534_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01534_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01534_s0.sdf