CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188906_s0 (103188)

Formula C₉H₈BrF₃O

MW 269.07

InChIKey QFNFOFQRSIPKPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 4.24

logP 3.659

PSA 9.23

MR 50.168

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.26272

PM7_Total_Energy_ev -3128.69825

PM7_Electronic_Energy_ev -15510.47531

PM7_Dipole_Debye 3.40123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 223.25

PM7_COSMO_Volue_cubic_ang 242.14

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 9.676

PM7_Global_Hardness_ev 4.838

PM7_Global_Softness_ev 0.20669698222405952

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.2095

PM7_Electrophilicity_ev 2.847457730467135

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

SMILES c1ccc(cc1)C(CBr)OC(F)(F)F

Canonical_SMILES BrC[C@H](c1ccccc1)OC(F)(F)F

InChI 1/C9H8BrF3O/c10-6-8(14-9(11,12)13)7-4-2-1-3-5-7/h1-5,8H,6H2

InChI_3D 1S/C9H8BrF3O/c10-6-8(14-9(11,12)13)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,14,11,12,13,10/E:(2,3)(4,5)(11,12,13)/rA:22cCCCCCCCCCOFFFBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;;s8s9;s9;s9;s9;s7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;0,3.7604,0;-2,3.7604,0;-1,3.7604,0;-2,2.7604,0;-2,4.7604,0;-3,3.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;

Duplicates ChEBI188906_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188906_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188906_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188906_s0.sdf

Formula	C₉H₈BrF₃O
MW	269.07
InChIKey	QFNFOFQRSIPKPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	4.24
logP	3.659
PSA	9.23
MR	50.168
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.26272
PM7_Total_Energy_ev	-3128.69825
PM7_Electronic_Energy_ev	-15510.47531
PM7_Dipole_Debye	3.40123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	223.25
PM7_COSMO_Volue_cubic_ang	242.14
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	9.676
PM7_Global_Hardness_ev	4.838
PM7_Global_Softness_ev	0.20669698222405952
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.2095
PM7_Electrophilicity_ev	2.847457730467135
OPENEYE_Name	[(1~{S})-2-bromo-1-(trifluoromethoxy)ethyl]benzene
SMILES	c1ccc(cc1)C(CBr)OC(F)(F)F
Canonical_SMILES	BrC[C@H](c1ccccc1)OC(F)(F)F
InChI	1/C9H8BrF3O/c10-6-8(14-9(11,12)13)7-4-2-1-3-5-7/h1-5,8H,6H2
InChI_3D	1S/C9H8BrF3O/c10-6-8(14-9(11,12)13)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,14,11,12,13,10/E:(2,3)(4,5)(11,12,13)/rA:22cCCCCCCCCCOFFFBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;;s8s9;s9;s9;s9;s7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;0,3.7604,0;-2,3.7604,0;-1,3.7604,0;-2,2.7604,0;-2,4.7604,0;-3,3.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;
Duplicates	ChEBI188906_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188906_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188906_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188906_s0.sdf