CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01028 (1202)

Formula C₃H₄Cl₂F₂O

MW 164.97

InChIKey RFKMCNOHBTXSMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.0293

PSA 9.23

MR 27.352

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.21038

PM7_Total_Energy_ev -2183.31882

PM7_Electronic_Energy_ev -7936.87546

PM7_Dipole_Debye 2.1243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.466

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 155.33

PM7_COSMO_Volue_cubic_ang 153.28

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 11.466

PM7_Energy_Gap_ev 10.87

PM7_Global_Hardness_ev 5.435

PM7_Global_Softness_ev 0.18399264029438822

PM7_Chemical_Potential_ev -6.031

PM7_Electronigativity_ev 6.031

PM7_Back_Donation_Energy_ev -1.35875

PM7_Electrophilicity_ev 3.346178564857406

OPENEYE_Name 2,2-dichloro-1,1-difluoro-1-methoxy-ethane

SMILES COC(C(Cl)Cl)(F)F

Canonical_SMILES COC(C(Cl)Cl)(F)F

InChI 1/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3

InChI_3D 1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3

AuxInfo 1/0/N:1,2,3,7,8,5,6,4/E:(4,5)(6,7)/rA:12nCCCOFFClClHHHH/rB:;s2;s1s3;s3;s3;s2;s2;s1;s1;s1;s2;/rC:;0,3,0;0,2,0;0,1,0;1,2,0;-1,2,0;-1,3,0;1,3,0;.5,0,0;0,-.5,0;-.5,0,0;0,3.5,0;

Duplicates DB01028

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01028.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01028.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01028.sdf

Formula	C₃H₄Cl₂F₂O
MW	164.97
InChIKey	RFKMCNOHBTXSMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.0293
PSA	9.23
MR	27.352
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.21038
PM7_Total_Energy_ev	-2183.31882
PM7_Electronic_Energy_ev	-7936.87546
PM7_Dipole_Debye	2.1243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.466
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	155.33
PM7_COSMO_Volue_cubic_ang	153.28
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	11.466
PM7_Energy_Gap_ev	10.87
PM7_Global_Hardness_ev	5.435
PM7_Global_Softness_ev	0.18399264029438822
PM7_Chemical_Potential_ev	-6.031
PM7_Electronigativity_ev	6.031
PM7_Back_Donation_Energy_ev	-1.35875
PM7_Electrophilicity_ev	3.346178564857406
OPENEYE_Name	2,2-dichloro-1,1-difluoro-1-methoxy-ethane
SMILES	COC(C(Cl)Cl)(F)F
Canonical_SMILES	COC(C(Cl)Cl)(F)F
InChI	1/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
InChI_3D	1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
AuxInfo	1/0/N:1,2,3,7,8,5,6,4/E:(4,5)(6,7)/rA:12nCCCOFFClClHHHH/rB:;s2;s1s3;s3;s3;s2;s2;s1;s1;s1;s2;/rC:;0,3,0;0,2,0;0,1,0;1,2,0;-1,2,0;-1,3,0;1,3,0;.5,0,0;0,-.5,0;-.5,0,0;0,3.5,0;
Duplicates	DB01028
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01028.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01028.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01028.sdf