CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183374 (98186)

Formula C₁₃H₈ClF₃N₂O

MW 300.67

InChIKey OMUDPGRKMROHMK-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.0791

PSA 41.99

MR 68.4632

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.9018

PM7_Total_Energy_ev -4036.50381

PM7_Electronic_Energy_ev -23356.80629

PM7_Dipole_Debye 4.47949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 281.39

PM7_COSMO_Volue_cubic_ang 307.07

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.911224556367432

OPENEYE_Name ~{N}-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide

SMILES c1cc(ccc1NC(=O)c2cnccc2C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1cnccc1C(F)(F)F

InChI 1/C13H8ClF3N2O/c14-8-1-3-9(4-2-8)19-12(20)10-7-18-6-5-11(10)13(15,16)17/h1-7H,(H,19,20)/f/h19H

InChI_3D 1S/C13H8ClF3N2O/c14-8-1-3-9(4-2-8)19-12(20)10-7-18-6-5-11(10)13(15,16)17/h1-7H,(H,19,20)

AuxInfo 1/1/N:3,4,1,2,5,6,7,11,10,8,9,12,13,20,17,18,19,14,15,16/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOFFFClHHHHHHHH/rB:;d1;s2;;d5;;s7;s5d8;s1d2;s3d4;s8;s9;s6d7;s10s12;d12;s13;s13;s13;s11;s1;s2;s3;s4;s5;s6;s7;s15;/rC:4.9791,.1191,0;4.1095,-1.3822,0;5.8489,-.3848,0;4.9793,-1.8861,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;4.1138,-.3822,0;5.8534,-1.3899,0;2.3818,-.3797,0;0,-1,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;1,-1,0;-1,-1,0;0,-2,0;6.7187,-1.8912,0;4.9791,.6191,0;3.6757,-1.631,0;6.2816,-.1342,0;4.9771,-2.3861,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2492,.619,0;

Duplicates ChEBI183374

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183374.sdf

Formula	C₁₃H₈ClF₃N₂O
MW	300.67
InChIKey	OMUDPGRKMROHMK-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.0791
PSA	41.99
MR	68.4632
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.9018
PM7_Total_Energy_ev	-4036.50381
PM7_Electronic_Energy_ev	-23356.80629
PM7_Dipole_Debye	4.47949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	281.39
PM7_COSMO_Volue_cubic_ang	307.07
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.911224556367432
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILES	c1cc(ccc1NC(=O)c2cnccc2C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1cnccc1C(F)(F)F
InChI	1/C13H8ClF3N2O/c14-8-1-3-9(4-2-8)19-12(20)10-7-18-6-5-11(10)13(15,16)17/h1-7H,(H,19,20)/f/h19H
InChI_3D	1S/C13H8ClF3N2O/c14-8-1-3-9(4-2-8)19-12(20)10-7-18-6-5-11(10)13(15,16)17/h1-7H,(H,19,20)
AuxInfo	1/1/N:3,4,1,2,5,6,7,11,10,8,9,12,13,20,17,18,19,14,15,16/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOFFFClHHHHHHHH/rB:;d1;s2;;d5;;s7;s5d8;s1d2;s3d4;s8;s9;s6d7;s10s12;d12;s13;s13;s13;s11;s1;s2;s3;s4;s5;s6;s7;s15;/rC:4.9791,.1191,0;4.1095,-1.3822,0;5.8489,-.3848,0;4.9793,-1.8861,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;4.1138,-.3822,0;5.8534,-1.3899,0;2.3818,-.3797,0;0,-1,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;1,-1,0;-1,-1,0;0,-2,0;6.7187,-1.8912,0;4.9791,.6191,0;3.6757,-1.631,0;6.2816,-.1342,0;4.9771,-2.3861,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2492,.619,0;
Duplicates	ChEBI183374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183374.sdf