CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48528 (14041)

Formula C₁₀H₁₁F₃O

MW 204.2

InChIKey QWXKQVIMGVVIBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 4

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 2.62

logP 2.6303

PSA 20.23

MR 47.1858

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.77046

PM7_Total_Energy_ev -3069.81673

PM7_Electronic_Energy_ev -14789.53527

PM7_Dipole_Debye 4.36112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 227.81

PM7_COSMO_Volue_cubic_ang 233.97

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 3.101568119314576

OPENEYE_Name 3-[3-(trifluoromethyl)phenyl]propan-1-ol

SMILES c1cc(cc(c1)C(F)(F)F)CCCO

Canonical_SMILES OCCCc1cccc(c1)C(F)(F)F

InChI 1/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2

InChI_3D 1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2

AuxInfo 1/0/N:1,8,2,7,3,9,4,5,6,10,12,13,14,11/E:(11,12,13)/rA:25nCCCCCCCCCCOFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s8;s6;s9;s10;s10;s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;4.3287,-1.5075,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.7621,-1.2582,0;

Duplicates ChEBI48528

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48528.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48528.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48528.sdf

Formula	C₁₀H₁₁F₃O
MW	204.2
InChIKey	QWXKQVIMGVVIBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	4
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	2.62
logP	2.6303
PSA	20.23
MR	47.1858
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.77046
PM7_Total_Energy_ev	-3069.81673
PM7_Electronic_Energy_ev	-14789.53527
PM7_Dipole_Debye	4.36112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	227.81
PM7_COSMO_Volue_cubic_ang	233.97
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	3.101568119314576
OPENEYE_Name	3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILES	c1cc(cc(c1)C(F)(F)F)CCCO
Canonical_SMILES	OCCCc1cccc(c1)C(F)(F)F
InChI	1/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
InChI_3D	1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
AuxInfo	1/0/N:1,8,2,7,3,9,4,5,6,10,12,13,14,11/E:(11,12,13)/rA:25nCCCCCCCCCCOFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s8;s6;s9;s10;s10;s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;4.3287,-1.5075,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.7621,-1.2582,0;
Duplicates	ChEBI48528
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48528.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48528.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48528.sdf