CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195105 (108300)

Formula C₁₁H₁₁F₃N₂O

MW 244.22

InChIKey FDRMNTVCDKSRNL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.5066

PSA 48.91

MR 56.8375

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.45221

PM7_Total_Energy_ev -3564.57607

PM7_Electronic_Energy_ev -19060.48911

PM7_Dipole_Debye 3.52085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 253.45

PM7_COSMO_Volue_cubic_ang 264.47

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 3.313565306951375

OPENEYE_Name 3-[6-(trifluoromethyl)-1~{H}-benzimidazol-2-yl]propan-1-ol

SMILES c1cc2c(cc1C(F)(F)F)[nH]c(n2)CCCO

Canonical_SMILES OCCCc1nc2c([nH]1)cc(cc2)C(F)(F)F

InChI 1/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)/f/h16H

InChI_3D 1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)

AuxInfo 1/1/N:9,8,1,2,10,3,4,5,6,7,11,15,16,17,12,13,14/E:(12,13,14)/F:m/E:m/rA:28nCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s4;s5d7;s6s7;s10;s11;s11;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s13;s14;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;5.2858,.5023,0;6.2858,.5024,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,1.0023,0;5.2858,.0023,0;6.2858,1.0024,0;6.2858,.0024,0;2.8483,1.7923,0;7.5358,.9355,0;

Duplicates ChEBI195105

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195105.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195105.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195105.sdf

Formula	C₁₁H₁₁F₃N₂O
MW	244.22
InChIKey	FDRMNTVCDKSRNL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.5066
PSA	48.91
MR	56.8375
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.45221
PM7_Total_Energy_ev	-3564.57607
PM7_Electronic_Energy_ev	-19060.48911
PM7_Dipole_Debye	3.52085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	253.45
PM7_COSMO_Volue_cubic_ang	264.47
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	3.313565306951375
OPENEYE_Name	3-[6-(trifluoromethyl)-1~{H}-benzimidazol-2-yl]propan-1-ol
SMILES	c1cc2c(cc1C(F)(F)F)[nH]c(n2)CCCO
Canonical_SMILES	OCCCc1nc2c([nH]1)cc(cc2)C(F)(F)F
InChI	1/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)/f/h16H
InChI_3D	1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
AuxInfo	1/1/N:9,8,1,2,10,3,4,5,6,7,11,15,16,17,12,13,14/E:(12,13,14)/F:m/E:m/rA:28nCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s4;s5d7;s6s7;s10;s11;s11;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s13;s14;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;5.2858,.5023,0;6.2858,.5024,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,1.0023,0;5.2858,.0023,0;6.2858,1.0024,0;6.2858,.0024,0;2.8483,1.7923,0;7.5358,.9355,0;
Duplicates	ChEBI195105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195105.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195105.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195105.sdf