CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11386 (9150)

Formula C₄H₇Cl₃O

MW 177.46

InChIKey OSASVXMJTNOKOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

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 1.83

logP 2.1275

PSA 20.23

MR 36.9678

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.04212

PM7_Total_Energy_ev -1682.32636

PM7_Electronic_Energy_ev -7255.83897

PM7_Dipole_Debye 4.17795

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 168.1

PM7_COSMO_Volue_cubic_ang 180.92

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -6.0465

PM7_Electronigativity_ev 6.0465

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 3.4520028561986593

OPENEYE_Name 1,1,1-trichloro-2-methyl-propan-2-ol

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

Canonical_SMILES CC(C(Cl)(Cl)Cl)(O)C

InChI 1/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

InChI_3D 1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

AuxInfo 1/0/N:1,2,3,4,6,7,8,5/E:(1,2)(5,6,7)/rA:15nCCCCOClClClHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s1;s1;s1;s2;s2;s2;s5;/rC:;1,1,0;0,1,0;-1,1,0;0,2,0;-1,2,0;-1,0,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;.433,2.25,0;

Duplicates DB11386

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11386.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11386.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11386.sdf

Formula	C₄H₇Cl₃O
MW	177.46
InChIKey	OSASVXMJTNOKOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
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	1.83
logP	2.1275
PSA	20.23
MR	36.9678
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.04212
PM7_Total_Energy_ev	-1682.32636
PM7_Electronic_Energy_ev	-7255.83897
PM7_Dipole_Debye	4.17795
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	168.1
PM7_COSMO_Volue_cubic_ang	180.92
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-6.0465
PM7_Electronigativity_ev	6.0465
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	3.4520028561986593
OPENEYE_Name	1,1,1-trichloro-2-methyl-propan-2-ol
SMILES	CC(C)(C(Cl)(Cl)Cl)O
Canonical_SMILES	CC(C(Cl)(Cl)Cl)(O)C
InChI	1/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChI_3D	1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
AuxInfo	1/0/N:1,2,3,4,6,7,8,5/E:(1,2)(5,6,7)/rA:15nCCCCOClClClHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s1;s1;s1;s2;s2;s2;s5;/rC:;1,1,0;0,1,0;-1,1,0;0,2,0;-1,2,0;-1,0,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;.433,2.25,0;
Duplicates	DB11386
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11386.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11386.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11386.sdf