CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191484 (2533815)

Formula C₁₆H₁₆F₆N₆

MW 406.34

InChIKey AWHJAHLJFNFTGF-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

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 3.45

logP 4.2854

PSA 75.62

MR 87.6794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.03973

PM7_Total_Energy_ev -6092.8193

PM7_Electronic_Energy_ev -40649.10814

PM7_Dipole_Debye 6.5497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 376.83

PM7_COSMO_Volue_cubic_ang 432.31

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -5.5075

PM7_Electronigativity_ev 5.5075

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 3.581598329200614

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

SMILES c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1nccc(n1)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F)(F)F

InChI 1/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/f/h25-26H

InChI_3D 1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+

AuxInfo 1/1/N:9,11,10,12,1,2,3,4,13,14,5,6,7,8,15,16,23,24,25,26,27,28,17,18,21,22,19,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20,21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNNNFFFFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s9;s10;s9s10;s11s12;s7;s8;s3d7;s4d8;d5s7;d6s8;s5s13;s6s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s21;s22;/rC:;5.4623,-6.6267,0;0,1.0051,0;5.4652,-7.6318,0;.8674,-.4976,0;4.5934,-6.1316,0;1.7348,1.0051,0;3.7304,-7.6369,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;2.3829,-2.3726,0;3.0724,-4.2611,0;2.6023,1.5026,0;2.8644,-8.1369,0;.8674,1.5126,0;4.5993,-8.1418,0;1.7348,0,0;3.7275,-6.6318,0;.8674,-1.4976,0;4.5905,-5.1316,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;3.3645,-9.0029,0;2.3644,-7.2709,0;1.9984,-8.637,0;-.4327,-.2506,0;5.8942,-6.3748,0;-.4337,1.2538,0;5.8997,-7.8793,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;2.553,-1.9024,0;2.9009,-4.7308,0;.4344,-1.7476,0;5.0227,-4.8804,0;

Duplicates CHEMBL5191484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191484.sdf

Formula	C₁₆H₁₆F₆N₆
MW	406.34
InChIKey	AWHJAHLJFNFTGF-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
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	3.45
logP	4.2854
PSA	75.62
MR	87.6794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.03973
PM7_Total_Energy_ev	-6092.8193
PM7_Electronic_Energy_ev	-40649.10814
PM7_Dipole_Debye	6.5497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	376.83
PM7_COSMO_Volue_cubic_ang	432.31
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-5.5075
PM7_Electronigativity_ev	5.5075
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	3.581598329200614
OPENEYE_Name	~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILES	c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1nccc(n1)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F)(F)F
InChI	1/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/f/h25-26H
InChI_3D	1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+
AuxInfo	1/1/N:9,11,10,12,1,2,3,4,13,14,5,6,7,8,15,16,23,24,25,26,27,28,17,18,21,22,19,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20,21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNNNFFFFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s9;s10;s9s10;s11s12;s7;s8;s3d7;s4d8;d5s7;d6s8;s5s13;s6s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s21;s22;/rC:;5.4623,-6.6267,0;0,1.0051,0;5.4652,-7.6318,0;.8674,-.4976,0;4.5934,-6.1316,0;1.7348,1.0051,0;3.7304,-7.6369,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;2.3829,-2.3726,0;3.0724,-4.2611,0;2.6023,1.5026,0;2.8644,-8.1369,0;.8674,1.5126,0;4.5993,-8.1418,0;1.7348,0,0;3.7275,-6.6318,0;.8674,-1.4976,0;4.5905,-5.1316,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;3.3645,-9.0029,0;2.3644,-7.2709,0;1.9984,-8.637,0;-.4327,-.2506,0;5.8942,-6.3748,0;-.4337,1.2538,0;5.8997,-7.8793,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;2.553,-1.9024,0;2.9009,-4.7308,0;.4344,-1.7476,0;5.0227,-4.8804,0;
Duplicates	CHEMBL5191484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191484.sdf