CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188537_s0 (102842)

Formula C₁₃H₁₆BrF₃O

MW 325.17

InChIKey QTXQBUSBVWSMMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.81

logP 4.9565

PSA 9.23

MR 69.438

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.3563

PM7_Total_Energy_ev -3728.66617

PM7_Electronic_Energy_ev -22463.88952

PM7_Dipole_Debye 4.2556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 289.52

PM7_COSMO_Volue_cubic_ang 330.92

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.6210270248808896

OPENEYE_Name 1-[(1~{S})-2-bromo-1-(trifluoromethoxy)ethyl]-4-~{tert}-butyl-benzene

SMILES c1cc(ccc1C(CBr)OC(F)(F)F)C(C)(C)C

Canonical_SMILES BrC[C@H](c1ccc(cc1)C(C)(C)C)OC(F)(F)F

InChI 1/C13H16BrF3O/c1-12(2,3)10-6-4-9(5-7-10)11(8-14)18-13(15,16)17/h4-7,11H,8H2,1-3H3

InChI_3D 1S/C13H16BrF3O/c1-12(2,3)10-6-4-9(5-7-10)11(8-14)18-13(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11,12,13,18,15,16,17,14/E:(1,2,3)(4,5)(6,7)(15,16,17)/rA:34cCCCCCCCCCCCCCOFFFBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s10;s6s7s8s9;;s11s13;s13;s13;s13;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-2.75,0;0,-1.75,0;0,3.0104,0;2,-1.75,0;1,-1.75,0;2,-.75,0;2,-2.75,0;3,-1.75,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,-2.75,0;.5,-2.75,0;-.5,-1.75,0;

Duplicates ChEBI188537_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188537_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188537_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188537_s0.sdf

Formula	C₁₃H₁₆BrF₃O
MW	325.17
InChIKey	QTXQBUSBVWSMMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.81
logP	4.9565
PSA	9.23
MR	69.438
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.3563
PM7_Total_Energy_ev	-3728.66617
PM7_Electronic_Energy_ev	-22463.88952
PM7_Dipole_Debye	4.2556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	289.52
PM7_COSMO_Volue_cubic_ang	330.92
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.6210270248808896
OPENEYE_Name	1-[(1~{S})-2-bromo-1-(trifluoromethoxy)ethyl]-4-~{tert}-butyl-benzene
SMILES	c1cc(ccc1C(CBr)OC(F)(F)F)C(C)(C)C
Canonical_SMILES	BrC[C@H](c1ccc(cc1)C(C)(C)C)OC(F)(F)F
InChI	1/C13H16BrF3O/c1-12(2,3)10-6-4-9(5-7-10)11(8-14)18-13(15,16)17/h4-7,11H,8H2,1-3H3
InChI_3D	1S/C13H16BrF3O/c1-12(2,3)10-6-4-9(5-7-10)11(8-14)18-13(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11,12,13,18,15,16,17,14/E:(1,2,3)(4,5)(6,7)(15,16,17)/rA:34cCCCCCCCCCCCCCOFFFBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s10;s6s7s8s9;;s11s13;s13;s13;s13;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-2.75,0;0,-1.75,0;0,3.0104,0;2,-1.75,0;1,-1.75,0;2,-.75,0;2,-2.75,0;3,-1.75,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,-2.75,0;.5,-2.75,0;-.5,-1.75,0;
Duplicates	ChEBI188537_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188537_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188537_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188537_s0.sdf