CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194258_s0_p0 (107527)

Formula C₁₂H₁₄Cl₂F₃N₃O

MW 344.17

InChIKey NOYVNTMPAIAKNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.4365

PSA 39.6

MR 81.4838

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.72266

PM7_Total_Energy_ev -4447.25608

PM7_Electronic_Energy_ev -28302.54295

PM7_Dipole_Debye 3.54893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 305.95

PM7_COSMO_Volue_cubic_ang 359.79

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.1712519907925842

OPENEYE_Name (2~{R})-3-[4-(3,5-dichloro-4-pyridyl)piperazin-1-yl]-1,1,1-trifluoro-propan-2-ol

SMILES c1c(c(c(cn1)Cl)N2CCN(CC2)CC(C(F)(F)F)O)Cl

Canonical_SMILES Clc1cncc(c1N1CCN(CC1)C[C@H](C(F)(F)F)O)Cl

InChI 1/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2

InChI_3D 1S/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2/t10-/m1/s1

AuxInfo 1/0/N:8,9,6,7,1,2,10,4,5,11,3,12,20,21,17,18,19,13,15,14,16/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16,17)/rA:35cCCCCCCCCCCCCNNNOFFFClClHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;;;s6;s7;;s10;s11;s1d2;s3s6s7;s8s9s10;s11;s12;s12;s12;s4;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:-.8675,1.5027,0;.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8674,-1.4976,0;-.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-2.5027,0;0,-4.0102,0;0,-5.0102,0;0,-6.0102,0;0,2.0104,0;0,-1,0;0,-3.0102,0;1,-5.0102,0;1,-6.0102,0;-1,-6.0102,0;0,-7.0102,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.0402,-2.9719,0;-1.3596,-2.4149,0;-.5,-4.0102,0;.5,-4.0102,0;-.5,-5.0102,0;1.25,-4.5772,0;

Duplicates ChEBI194258_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p0.sdf

Formula	C₁₂H₁₄Cl₂F₃N₃O
MW	344.17
InChIKey	NOYVNTMPAIAKNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.4365
PSA	39.6
MR	81.4838
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.72266
PM7_Total_Energy_ev	-4447.25608
PM7_Electronic_Energy_ev	-28302.54295
PM7_Dipole_Debye	3.54893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	305.95
PM7_COSMO_Volue_cubic_ang	359.79
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.1712519907925842
OPENEYE_Name	(2~{R})-3-[4-(3,5-dichloro-4-pyridyl)piperazin-1-yl]-1,1,1-trifluoro-propan-2-ol
SMILES	c1c(c(c(cn1)Cl)N2CCN(CC2)CC(C(F)(F)F)O)Cl
Canonical_SMILES	Clc1cncc(c1N1CCN(CC1)C[C@H](C(F)(F)F)O)Cl
InChI	1/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2
InChI_3D	1S/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2/t10-/m1/s1
AuxInfo	1/0/N:8,9,6,7,1,2,10,4,5,11,3,12,20,21,17,18,19,13,15,14,16/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16,17)/rA:35cCCCCCCCCCCCCNNNOFFFClClHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;;;s6;s7;;s10;s11;s1d2;s3s6s7;s8s9s10;s11;s12;s12;s12;s4;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:-.8675,1.5027,0;.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8674,-1.4976,0;-.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-2.5027,0;0,-4.0102,0;0,-5.0102,0;0,-6.0102,0;0,2.0104,0;0,-1,0;0,-3.0102,0;1,-5.0102,0;1,-6.0102,0;-1,-6.0102,0;0,-7.0102,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.0402,-2.9719,0;-1.3596,-2.4149,0;-.5,-4.0102,0;.5,-4.0102,0;-.5,-5.0102,0;1.25,-4.5772,0;
Duplicates	ChEBI194258_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p0.sdf