CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189142_s0 (103392)

Formula C₁₅H₁₁F₃N₂

MW 276.26

InChIKey DEOVSKWFGTXKEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.45518

PSA 35.82

MR 69.7927

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.20645

PM7_Total_Energy_ev -3759.63594

PM7_Electronic_Energy_ev -21912.14162

PM7_Dipole_Debye 3.39254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 290.71

PM7_COSMO_Volue_cubic_ang 319.08

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.7566389866291345

OPENEYE_Name (2~{S})-2-phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile

SMILES C(#N)C(c1ccccc1)Nc2ccc(cc2)C(F)(F)F

Canonical_SMILES N#C[C@H](c1ccccc1)Nc1ccc(cc1)C(F)(F)F

InChI 1/C15H11F3N2/c16-15(17,18)12-6-8-13(9-7-12)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H

InChI_3D 1S/C15H11F3N2/c16-15(17,18)12-6-8-13(9-7-12)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H/t14-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14,15,18,19,20,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:31cCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;s1s11;s12;t1;s13s14;s15;s15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;/rC:1,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,4.5156,0;-1.7425,6.0181,0;-1.7395,4.013,0;-.872,5.5155,0;0,2.0104,0;-2.6071,5.5156,0;-.866,4.5104,0;0,3.0104,0;-3.4731,6.0156,0;2,3.0104,0;0,4.0104,0;-2.9731,6.8816,0;-3.9731,5.1496,0;-4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.7409,3.513,0;-.4397,5.7668,0;-.5,3.0104,0;.433,4.2604,0;

Duplicates ChEBI189142_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189142_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189142_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189142_s0.sdf

Formula	C₁₅H₁₁F₃N₂
MW	276.26
InChIKey	DEOVSKWFGTXKEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.45518
PSA	35.82
MR	69.7927
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.20645
PM7_Total_Energy_ev	-3759.63594
PM7_Electronic_Energy_ev	-21912.14162
PM7_Dipole_Debye	3.39254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	290.71
PM7_COSMO_Volue_cubic_ang	319.08
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.7566389866291345
OPENEYE_Name	(2~{S})-2-phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile
SMILES	C(#N)C(c1ccccc1)Nc2ccc(cc2)C(F)(F)F
Canonical_SMILES	N#C[C@H](c1ccccc1)Nc1ccc(cc1)C(F)(F)F
InChI	1/C15H11F3N2/c16-15(17,18)12-6-8-13(9-7-12)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H
InChI_3D	1S/C15H11F3N2/c16-15(17,18)12-6-8-13(9-7-12)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H/t14-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14,15,18,19,20,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:31cCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;s1s11;s12;t1;s13s14;s15;s15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;/rC:1,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,4.5156,0;-1.7425,6.0181,0;-1.7395,4.013,0;-.872,5.5155,0;0,2.0104,0;-2.6071,5.5156,0;-.866,4.5104,0;0,3.0104,0;-3.4731,6.0156,0;2,3.0104,0;0,4.0104,0;-2.9731,6.8816,0;-3.9731,5.1496,0;-4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.7409,3.513,0;-.4397,5.7668,0;-.5,3.0104,0;.433,4.2604,0;
Duplicates	ChEBI189142_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189142_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189142_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189142_s0.sdf