CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07082 (6438)

Formula C₁₁H₈F₉NO

MW 341.19

InChIKey VHDRSZOHKKZOQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.046

PSA 32.26

MR 56.7525

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.13012

PM7_Total_Energy_ev -6132.98814

PM7_Electronic_Energy_ev -33412.14281

PM7_Dipole_Debye 4.1443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 282.28

PM7_COSMO_Volue_cubic_ang 314.7

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.7464713266844485

OPENEYE_Name 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol

SMILES c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F

Canonical_SMILES FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F

InChI 1/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2

InChI_3D 1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8,10,11,14,15,16,17,18,19,20,21,22,12,13/E:(1,2)(3,4)(10,11)(12,13,14)(15,16,17,18,19,20)/rA:30nCCCCCCCCCCCNOFFFFFFFFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s8;s6s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s7;s7;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1.75,0;-1.7321,4.0104,0;-1,-1.75,0;0,-2.75,0;0,3.0104,0;1,-1.75,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;-1,-2.75,0;-1,-.75,0;-2,-1.75,0;1,-2.75,0;-1,-2.75,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;1.25,-1.317,0;

Duplicates DB07082

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07082.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07082.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07082.sdf

Formula	C₁₁H₈F₉NO
MW	341.19
InChIKey	VHDRSZOHKKZOQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.046
PSA	32.26
MR	56.7525
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.13012
PM7_Total_Energy_ev	-6132.98814
PM7_Electronic_Energy_ev	-33412.14281
PM7_Dipole_Debye	4.1443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	282.28
PM7_COSMO_Volue_cubic_ang	314.7
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.7464713266844485
OPENEYE_Name	1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol
SMILES	c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F
Canonical_SMILES	FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
InChI	1/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
InChI_3D	1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8,10,11,14,15,16,17,18,19,20,21,22,12,13/E:(1,2)(3,4)(10,11)(12,13,14)(15,16,17,18,19,20)/rA:30nCCCCCCCCCCCNOFFFFFFFFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s8;s6s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s7;s7;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1.75,0;-1.7321,4.0104,0;-1,-1.75,0;0,-2.75,0;0,3.0104,0;1,-1.75,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;-1,-2.75,0;-1,-.75,0;-2,-1.75,0;1,-2.75,0;-1,-2.75,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;1.25,-1.317,0;
Duplicates	DB07082
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07082.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07082.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07082.sdf