CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199333 (2542291)

Formula C₁₈H₁₈F₆N₄

MW 404.37

InChIKey WYBRGJAXYMELKT-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.4954

PSA 49.84

MR 92.0894

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.19975

PM7_Total_Energy_ev -5993.65165

PM7_Electronic_Energy_ev -40197.39481

PM7_Dipole_Debye 3.5647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 384.88

PM7_COSMO_Volue_cubic_ang 440.07

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 3.3457442271121978

OPENEYE_Name ~{N}1-[3-(trifluoromethyl)phenyl]-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

SMILES c1cc(cc(c1)NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F)(F)F

InChI 1/C18H18F6N4/c19-17(20,21)11-2-1-3-14(10-11)26-12-4-6-13(7-5-12)27-15-8-9-25-16(28-15)18(22,23)24/h1-3,8-10,12-13,26H,4-7H2,(H,25,27,28)/f/h27H

InChI_3D 1S/C18H18F6N4/c19-17(20,21)11-2-1-3-14(10-11)26-12-4-6-13(7-5-12)27-15-8-9-25-16(28-15)18(22,23)24/h1-3,8-10,12-13,26H,4-7H2,(H,25,27,28)/t12-,13+

AuxInfo 1/1/N:1,2,3,11,12,13,14,4,6,5,7,15,16,8,9,10,17,18,23,24,25,26,27,28,19,21,22,20/E:(4,5)(6,7)(19,20,21)(22,23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;;;;s11;s12;s11s12;s13s14;s7;s10;s6d10;d9s10;s8s15;s9s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s22;/rC:3.7049,-7.6529,0;4.571,-8.1529,0;3.7079,-6.6477,0;;5.4429,-6.6528,0;0,1.0051,0;5.4399,-7.658,0;4.5769,-6.1425,0;.8674,-.4976,0;1.7348,1.0051,0;2.0818,-4.0904,0;3.7134,-3.5002,0;1.7399,-3.1451,0;3.3714,-2.5549,0;3.0668,-4.2631,0;2.3829,-2.3726,0;6.3037,-8.1618,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;4.5798,-5.1426,0;.8674,-1.4976,0;6.8075,-7.298,0;5.7999,-9.0256,0;7.1676,-8.6656,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;3.2715,-7.9023,0;4.5695,-8.6529,0;3.2749,-6.3977,0;-.4327,-.2506,0;5.8773,-6.4053,0;-.4337,1.2538,0;2.0818,-4.5904,0;1.5893,-4.1767,0;4.1471,-3.2515,0;4.0332,-3.8845,0;1.3069,-3.3951,0;1.4177,-2.7627,0;3.3744,-2.0549,0;3.8642,-2.47,0;2.8953,-4.7328,0;2.5558,-1.9034,0;5.0135,-4.8938,0;.4344,-1.7476,0;

Duplicates CHEMBL5199333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199333.sdf

Formula	C₁₈H₁₈F₆N₄
MW	404.37
InChIKey	WYBRGJAXYMELKT-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.4954
PSA	49.84
MR	92.0894
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.19975
PM7_Total_Energy_ev	-5993.65165
PM7_Electronic_Energy_ev	-40197.39481
PM7_Dipole_Debye	3.5647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	384.88
PM7_COSMO_Volue_cubic_ang	440.07
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	3.3457442271121978
OPENEYE_Name	~{N}1-[3-(trifluoromethyl)phenyl]-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILES	c1cc(cc(c1)NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F)(F)F
InChI	1/C18H18F6N4/c19-17(20,21)11-2-1-3-14(10-11)26-12-4-6-13(7-5-12)27-15-8-9-25-16(28-15)18(22,23)24/h1-3,8-10,12-13,26H,4-7H2,(H,25,27,28)/f/h27H
InChI_3D	1S/C18H18F6N4/c19-17(20,21)11-2-1-3-14(10-11)26-12-4-6-13(7-5-12)27-15-8-9-25-16(28-15)18(22,23)24/h1-3,8-10,12-13,26H,4-7H2,(H,25,27,28)/t12-,13+
AuxInfo	1/1/N:1,2,3,11,12,13,14,4,6,5,7,15,16,8,9,10,17,18,23,24,25,26,27,28,19,21,22,20/E:(4,5)(6,7)(19,20,21)(22,23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;;;;s11;s12;s11s12;s13s14;s7;s10;s6d10;d9s10;s8s15;s9s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s22;/rC:3.7049,-7.6529,0;4.571,-8.1529,0;3.7079,-6.6477,0;;5.4429,-6.6528,0;0,1.0051,0;5.4399,-7.658,0;4.5769,-6.1425,0;.8674,-.4976,0;1.7348,1.0051,0;2.0818,-4.0904,0;3.7134,-3.5002,0;1.7399,-3.1451,0;3.3714,-2.5549,0;3.0668,-4.2631,0;2.3829,-2.3726,0;6.3037,-8.1618,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;4.5798,-5.1426,0;.8674,-1.4976,0;6.8075,-7.298,0;5.7999,-9.0256,0;7.1676,-8.6656,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;3.2715,-7.9023,0;4.5695,-8.6529,0;3.2749,-6.3977,0;-.4327,-.2506,0;5.8773,-6.4053,0;-.4337,1.2538,0;2.0818,-4.5904,0;1.5893,-4.1767,0;4.1471,-3.2515,0;4.0332,-3.8845,0;1.3069,-3.3951,0;1.4177,-2.7627,0;3.3744,-2.0549,0;3.8642,-2.47,0;2.8953,-4.7328,0;2.5558,-1.9034,0;5.0135,-4.8938,0;.4344,-1.7476,0;
Duplicates	CHEMBL5199333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199333.sdf