CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194671 (107846)

Formula C₆H₄ClF₃N₂

MW 196.56

InChIKey WXNPZQIRDCDLJD-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.9172

PSA 38.91

MR 38.6534

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.57471

PM7_Total_Energy_ev -2827.89836

PM7_Electronic_Energy_ev -11980.18814

PM7_Dipole_Debye 3.33115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 185.85

PM7_COSMO_Volue_cubic_ang 186.24

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -5.412

PM7_Electronigativity_ev 5.412

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 3.356606005042402

OPENEYE_Name 3-chloro-5-(trifluoromethyl)pyridin-2-amine

SMILES c1c(cnc(c1Cl)N)C(F)(F)F

Canonical_SMILES Nc1ncc(cc1Cl)C(F)(F)F

InChI 1/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)/f/h11H2

InChI_3D 1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,12,9,10,11,8,7/E:(8,9,10)/F:m/E:m/rA:16nCCCCCCNNFFFClHHHH/rB:;d1s2;s1;d4;s3;d2s5;s5;s6;s6;s6;s4;s1;s2;s8;s8;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI194671

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194671.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194671.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194671.sdf

Formula	C₆H₄ClF₃N₂
MW	196.56
InChIKey	WXNPZQIRDCDLJD-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.9172
PSA	38.91
MR	38.6534
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.57471
PM7_Total_Energy_ev	-2827.89836
PM7_Electronic_Energy_ev	-11980.18814
PM7_Dipole_Debye	3.33115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	185.85
PM7_COSMO_Volue_cubic_ang	186.24
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-5.412
PM7_Electronigativity_ev	5.412
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	3.356606005042402
OPENEYE_Name	3-chloro-5-(trifluoromethyl)pyridin-2-amine
SMILES	c1c(cnc(c1Cl)N)C(F)(F)F
Canonical_SMILES	Nc1ncc(cc1Cl)C(F)(F)F
InChI	1/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)/f/h11H2
InChI_3D	1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,12,9,10,11,8,7/E:(8,9,10)/F:m/E:m/rA:16nCCCCCCNNFFFClHHHH/rB:;d1s2;s1;d4;s3;d2s5;s5;s6;s6;s6;s4;s1;s2;s8;s8;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI194671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194671.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194671.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194671.sdf