CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194258_s0_p7 (107528)

Formula C₁₂H₁₅Cl₂F₃N₃O

MW 345.18

InChIKey NOYVNTMPAIAKNS-OFWOLMELNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.8556

PSA 40.85

MR 82.3785

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.65804

PM7_Total_Energy_ev -4453.67835

PM7_Electronic_Energy_ev -28717.02663

PM7_Dipole_Debye 22.23982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.772

PM7_LUMO_Energy_ev -5.966

PM7_COSMO_Area_square_ang 306.48

PM7_COSMO_Volue_cubic_ang 361.66

PM7_Electron_Affinity_ev 5.966

PM7_Ionization_Energy_ev 11.772

PM7_Energy_Gap_ev 5.806

PM7_Global_Hardness_ev 2.903

PM7_Global_Softness_ev 0.34447123665173957

PM7_Chemical_Potential_ev -8.869

PM7_Electronigativity_ev 8.869

PM7_Back_Donation_Energy_ev -0.72575

PM7_Electrophilicity_ev 13.547909231829141

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

SMILES c1c(c(c(c[nH+]1)Cl)N2CCN(CC2)CC(C(F)(F)F)O)Cl

Canonical_SMILES Clc1c[nH+]cc(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/p+1/fC12H15Cl2F3N3O/h18H/q+1

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/p+1/t10-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NNOFFFClClHHHHHHHHHHHHHHH/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;s13;/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;0,2.5104,0;

Duplicates ChEBI194258_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p7.sdf

Formula	C₁₂H₁₅Cl₂F₃N₃O
MW	345.18
InChIKey	NOYVNTMPAIAKNS-OFWOLMELNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.8556
PSA	40.85
MR	82.3785
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.65804
PM7_Total_Energy_ev	-4453.67835
PM7_Electronic_Energy_ev	-28717.02663
PM7_Dipole_Debye	22.23982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.772
PM7_LUMO_Energy_ev	-5.966
PM7_COSMO_Area_square_ang	306.48
PM7_COSMO_Volue_cubic_ang	361.66
PM7_Electron_Affinity_ev	5.966
PM7_Ionization_Energy_ev	11.772
PM7_Energy_Gap_ev	5.806
PM7_Global_Hardness_ev	2.903
PM7_Global_Softness_ev	0.34447123665173957
PM7_Chemical_Potential_ev	-8.869
PM7_Electronigativity_ev	8.869
PM7_Back_Donation_Energy_ev	-0.72575
PM7_Electrophilicity_ev	13.547909231829141
OPENEYE_Name	(2~{R})-3-[4-(3,5-dichloropyridin-1-ium-4-yl)piperazin-1-yl]-1,1,1-trifluoro-propan-2-ol
SMILES	c1c(c(c(c[nH+]1)Cl)N2CCN(CC2)CC(C(F)(F)F)O)Cl
Canonical_SMILES	Clc1c[nH+]cc(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/p+1/fC12H15Cl2F3N3O/h18H/q+1
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/p+1/t10-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NNOFFFClClHHHHHHHHHHHHHHH/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;s13;/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;0,2.5104,0;
Duplicates	ChEBI194258_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194258_s0_p7.sdf