CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191063 (2533339)

Formula C₁₉H₁₉F₃N₆

MW 388.4

InChIKey SWNFVJCFWMMZKY-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.4198

PSA 75.62

MR 100.183

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.25653

PM7_Total_Energy_ev -5104.21156

PM7_Electronic_Energy_ev -37346.24895

PM7_Dipole_Debye 7.77871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 384.92

PM7_COSMO_Volue_cubic_ang 439.75

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.3584629499167415

OPENEYE_Name ~{N}1-(1,6-naphthyridin-2-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

SMILES c1cc(nc2c1cncc2)NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F

Canonical_SMILES FC(c1nccc(n1)N[C@@H]1CC[C@@H](CC1)Nc1ccc2c(n1)ccnc2)(F)F

InChI 1/C19H19F3N6/c20-19(21,22)18-24-10-8-17(28-18)26-14-4-2-13(3-5-14)25-16-6-1-12-11-23-9-7-15(12)27-16/h1,6-11,13-14H,2-5H2,(H,25,27)(H,24,26,28)/f/h25-26H

InChI_3D 1S/C19H19F3N6/c20-19(21,22)18-24-10-8-17(28-18)26-14-4-2-13(3-5-14)25-16-6-1-12-11-23-9-7-15(12)27-16/h1,6-11,13-14H,2-5H2,(H,25,27)(H,24,26,28)/t13-,14+

AuxInfo 1/1/N:1,13,14,15,16,2,3,4,5,6,7,8,17,18,9,10,11,12,19,26,27,28,20,21,24,25,22,23/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;s1s7;s3d8;s2;s4;;;;s13;s14;s13s14;s15s16;s12;s5d7;s6d12;s9d10;d11s12;s10s17;s11s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s25;/rC:-.8766,-.498,0;;-2.6098,1.5258,0;3.0523,8.0364,0;-3.4805,1.0162,0;3.924,8.5368,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;.0043,1.0087,0;3.0527,7.0364,0;4.7878,7.0324,0;.5417,4.1943,0;1.8659,3.0732,0;1.1911,4.9615,0;2.5154,3.8404,0;.8823,3.254,0;2.1813,4.7884,0;5.6511,6.5278,0;-3.4805,.0073,0;4.796,8.0373,0;-.868,1.5198,0;3.9161,6.5319,0;.873,1.5041,0;2.1855,6.5384,0;6.1557,7.3912,0;5.1466,5.6644,0;6.5145,6.0232,0;-.8794,-.998,0;.4316,-.2524,0;-2.6098,2.0258,0;2.6196,8.2868,0;-3.9143,1.2649,0;3.9237,9.0368,0;-2.6093,-.992,0;.108,3.9453,0;.2216,4.5784,0;2.2975,2.8209,0;1.6919,2.6045,0;.7587,5.2125,0;1.3624,5.4312,0;2.9504,4.0868,0;2.8343,3.4554,0;.3896,3.1689,0;2.6742,4.8722,0;1.3047,1.2518,0;1.7531,6.7895,0;

Duplicates CHEMBL5191063

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191063.sdf

Formula	C₁₉H₁₉F₃N₆
MW	388.4
InChIKey	SWNFVJCFWMMZKY-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.4198
PSA	75.62
MR	100.183
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.25653
PM7_Total_Energy_ev	-5104.21156
PM7_Electronic_Energy_ev	-37346.24895
PM7_Dipole_Debye	7.77871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	384.92
PM7_COSMO_Volue_cubic_ang	439.75
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.3584629499167415
OPENEYE_Name	~{N}1-(1,6-naphthyridin-2-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILES	c1cc(nc2c1cncc2)NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F
Canonical_SMILES	FC(c1nccc(n1)N[C@@H]1CC[C@@H](CC1)Nc1ccc2c(n1)ccnc2)(F)F
InChI	1/C19H19F3N6/c20-19(21,22)18-24-10-8-17(28-18)26-14-4-2-13(3-5-14)25-16-6-1-12-11-23-9-7-15(12)27-16/h1,6-11,13-14H,2-5H2,(H,25,27)(H,24,26,28)/f/h25-26H
InChI_3D	1S/C19H19F3N6/c20-19(21,22)18-24-10-8-17(28-18)26-14-4-2-13(3-5-14)25-16-6-1-12-11-23-9-7-15(12)27-16/h1,6-11,13-14H,2-5H2,(H,25,27)(H,24,26,28)/t13-,14+
AuxInfo	1/1/N:1,13,14,15,16,2,3,4,5,6,7,8,17,18,9,10,11,12,19,26,27,28,20,21,24,25,22,23/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;s1s7;s3d8;s2;s4;;;;s13;s14;s13s14;s15s16;s12;s5d7;s6d12;s9d10;d11s12;s10s17;s11s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s25;/rC:-.8766,-.498,0;;-2.6098,1.5258,0;3.0523,8.0364,0;-3.4805,1.0162,0;3.924,8.5368,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;.0043,1.0087,0;3.0527,7.0364,0;4.7878,7.0324,0;.5417,4.1943,0;1.8659,3.0732,0;1.1911,4.9615,0;2.5154,3.8404,0;.8823,3.254,0;2.1813,4.7884,0;5.6511,6.5278,0;-3.4805,.0073,0;4.796,8.0373,0;-.868,1.5198,0;3.9161,6.5319,0;.873,1.5041,0;2.1855,6.5384,0;6.1557,7.3912,0;5.1466,5.6644,0;6.5145,6.0232,0;-.8794,-.998,0;.4316,-.2524,0;-2.6098,2.0258,0;2.6196,8.2868,0;-3.9143,1.2649,0;3.9237,9.0368,0;-2.6093,-.992,0;.108,3.9453,0;.2216,4.5784,0;2.2975,2.8209,0;1.6919,2.6045,0;.7587,5.2125,0;1.3624,5.4312,0;2.9504,4.0868,0;2.8343,3.4554,0;.3896,3.1689,0;2.6742,4.8722,0;1.3047,1.2518,0;1.7531,6.7895,0;
Duplicates	CHEMBL5191063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191063.sdf