CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08478_p0 (8083)

Formula C₉H₉ClF₃N₅

MW 279.66

InChIKey IGFTZEOFHWPCDL-SGIBAYINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 3.6793

PSA 102.78

MR 62.2772

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.22558

PM7_Total_Energy_ev -3822.23392

PM7_Electronic_Energy_ev -21241.82316

PM7_Dipole_Debye 5.25627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 263.14

PM7_COSMO_Volue_cubic_ang 285

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 3.080895922996394

OPENEYE_Name 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine

SMILES c1cc(c(cc1C(F)(F)F)N=C(N=C(N)N)N)Cl

Canonical_SMILES N/C(=Nc1cc(ccc1Cl)C(F)(F)F)/N=C(N)N

InChI 1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/f/h14-16H2

InChI_3D 1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

AuxInfo 1/1/N:1,2,3,4,6,5,8,7,9,18,15,16,17,13,14,12,10,11/E:(11,12,13)(14,15)/F:m/E:m/rA:27nCCCCCCCCCNNNNNFFFClHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s5w7;s7d8;s7;s8;s8;s9;s9;s9;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;3.47,2.995,0;0,-1,0;1.735,2.0001,0;3.467,1.995,0;2.5966,.4976,0;2.6054,3.4976,0;4.3375,3.4925,0;1,-1,0;-1,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1628,.2489,0;3.0289,.2463,0;2.1717,3.2489,0;2.6069,3.9976,0;4.339,3.9925,0;4.7698,3.2412,0;

Duplicates DB08478_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p0.sdf

Formula	C₉H₉ClF₃N₅
MW	279.66
InChIKey	IGFTZEOFHWPCDL-SGIBAYINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	3.6793
PSA	102.78
MR	62.2772
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.22558
PM7_Total_Energy_ev	-3822.23392
PM7_Electronic_Energy_ev	-21241.82316
PM7_Dipole_Debye	5.25627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	263.14
PM7_COSMO_Volue_cubic_ang	285
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	3.080895922996394
OPENEYE_Name	2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine
SMILES	c1cc(c(cc1C(F)(F)F)N=C(N=C(N)N)N)Cl
Canonical_SMILES	N/C(=Nc1cc(ccc1Cl)C(F)(F)F)/N=C(N)N
InChI	1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/f/h14-16H2
InChI_3D	1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
AuxInfo	1/1/N:1,2,3,4,6,5,8,7,9,18,15,16,17,13,14,12,10,11/E:(11,12,13)(14,15)/F:m/E:m/rA:27nCCCCCCCCCNNNNNFFFClHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s5w7;s7d8;s7;s8;s8;s9;s9;s9;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;3.47,2.995,0;0,-1,0;1.735,2.0001,0;3.467,1.995,0;2.5966,.4976,0;2.6054,3.4976,0;4.3375,3.4925,0;1,-1,0;-1,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1628,.2489,0;3.0289,.2463,0;2.1717,3.2489,0;2.6069,3.9976,0;4.339,3.9925,0;4.7698,3.2412,0;
Duplicates	DB08478_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p0.sdf