CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188735 (103032)

Formula C₁₄H₁₇F₃N₂O

MW 286.3

InChIKey LYVWPUIRHYGRBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.6911

PSA 44.95

MR 76.866

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.33658

PM7_Total_Energy_ev -4011.58892

PM7_Electronic_Energy_ev -25887.51572

PM7_Dipole_Debye 3.44024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 298.52

PM7_COSMO_Volue_cubic_ang 340.79

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.4915

PM7_Electronigativity_ev 5.4915

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.7382635738192636

OPENEYE_Name 2,6-diisopropyl-4-[3-(trifluoromethyl)diazirin-3-yl]phenol

SMILES c1c(cc(c(c1C(C)C)O)C(C)C)C2(N=N2)C(F)(F)F

Canonical_SMILES CC(c1cc(cc(c1O)C(C)C)[C@@]1(N=N1)C(F)(F)F)C

InChI 1/C14H17F3N2O/c1-7(2)10-5-9(6-11(8(3)4)12(10)20)13(18-19-13)14(15,16)17/h5-8,20H,1-4H3

InChI_3D 1S/C14H17F3N2O/c1-7(2)10-5-9(6-11(8(3)4)12(10)20)13(18-19-13)14(15,16)17/h5-8,20H,1-4H3

AuxInfo 1/0/N:8,9,10,11,1,2,12,13,3,4,5,6,7,14,18,19,20,15,16,17/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16,17)(18,19)/rA:37nCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;;s4s8s9;s5s10s11;s7;s7;s7d15;s6;s14;s14;s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;/rC:1.1114,1.3266,0;1.7037,-.3042,0;.9399,.3413,0;2.0563,1.6697,0;2.6485,.0389,0;2.8296,1.0276,0;;1.2425,2.8263,0;2.3992,3.6401,0;4.0578,.157,0;2.7666,-1.3704,0;2.2277,2.6549,0;3.4122,-.6067,0;.3033,-1.7235,0;-1,0,0;-.5,.8682,0;4.4745,1.6249,0;1.2881,-1.5502,0;-.6816,-1.8968,0;.4766,-2.7084,0;.7282,1.6477,0;1.6158,-.7965,0;1.3283,3.3189,0;.7499,2.912,0;1.1568,2.3337,0;2.8918,3.5543,0;1.9066,3.7258,0;2.4849,4.1326,0;3.6759,.4798,0;4.4396,-.1658,0;4.3806,.5388,0;3.1484,-1.6932,0;2.4438,-1.7522,0;2.3847,-1.0476,0;2.7203,2.5691,0;3.794,-.9295,0;4.5617,2.1173,0;

Duplicates ChEBI188735

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188735.sdf

Formula	C₁₄H₁₇F₃N₂O
MW	286.3
InChIKey	LYVWPUIRHYGRBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.6911
PSA	44.95
MR	76.866
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.33658
PM7_Total_Energy_ev	-4011.58892
PM7_Electronic_Energy_ev	-25887.51572
PM7_Dipole_Debye	3.44024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	298.52
PM7_COSMO_Volue_cubic_ang	340.79
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.4915
PM7_Electronigativity_ev	5.4915
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.7382635738192636
OPENEYE_Name	2,6-diisopropyl-4-[3-(trifluoromethyl)diazirin-3-yl]phenol
SMILES	c1c(cc(c(c1C(C)C)O)C(C)C)C2(N=N2)C(F)(F)F
Canonical_SMILES	CC(c1cc(cc(c1O)C(C)C)[C@@]1(N=N1)C(F)(F)F)C
InChI	1/C14H17F3N2O/c1-7(2)10-5-9(6-11(8(3)4)12(10)20)13(18-19-13)14(15,16)17/h5-8,20H,1-4H3
InChI_3D	1S/C14H17F3N2O/c1-7(2)10-5-9(6-11(8(3)4)12(10)20)13(18-19-13)14(15,16)17/h5-8,20H,1-4H3
AuxInfo	1/0/N:8,9,10,11,1,2,12,13,3,4,5,6,7,14,18,19,20,15,16,17/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16,17)(18,19)/rA:37nCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;;s4s8s9;s5s10s11;s7;s7;s7d15;s6;s14;s14;s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s17;/rC:1.1114,1.3266,0;1.7037,-.3042,0;.9399,.3413,0;2.0563,1.6697,0;2.6485,.0389,0;2.8296,1.0276,0;;1.2425,2.8263,0;2.3992,3.6401,0;4.0578,.157,0;2.7666,-1.3704,0;2.2277,2.6549,0;3.4122,-.6067,0;.3033,-1.7235,0;-1,0,0;-.5,.8682,0;4.4745,1.6249,0;1.2881,-1.5502,0;-.6816,-1.8968,0;.4766,-2.7084,0;.7282,1.6477,0;1.6158,-.7965,0;1.3283,3.3189,0;.7499,2.912,0;1.1568,2.3337,0;2.8918,3.5543,0;1.9066,3.7258,0;2.4849,4.1326,0;3.6759,.4798,0;4.4396,-.1658,0;4.3806,.5388,0;3.1484,-1.6932,0;2.4438,-1.7522,0;2.3847,-1.0476,0;2.7203,2.5691,0;3.794,-.9295,0;4.5617,2.1173,0;
Duplicates	ChEBI188735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188735.sdf