CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197648 (2540538)

Formula C₁₉H₂₁F₃N₈

MW 418.43

InChIKey KZJYBEFVCKYCMX-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.7917

PSA 92.92

MR 103.893

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.06357

PM7_Total_Energy_ev -5500.92655

PM7_Electronic_Energy_ev -42270.17491

PM7_Dipole_Debye 8.94786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 414.56

PM7_COSMO_Volue_cubic_ang 478.7

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.481040322580645

OPENEYE_Name ~{N}1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

SMILES c1cnc(nc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)C5CC5)C(F)(F)F

Canonical_SMILES FC(c1nccc(n1)N[C@@H]1CC[C@@H](CC1)Nc1ccc2n(n1)c(nn2)C1CC1)(F)F

InChI 1/C19H21F3N8/c20-19(21,22)18-23-10-9-14(26-18)24-12-3-5-13(6-4-12)25-15-7-8-16-27-28-17(11-1-2-11)30(16)29-15/h7-13H,1-6H2,(H,25,29)(H,23,24,26)/f/h24-25H

InChI_3D 1S/C19H21F3N8/c20-19(21,22)18-23-10-9-14(26-18)24-12-3-5-13(6-4-12)25-15-7-8-16-27-28-17(11-1-2-11)30(16)29-15/h7-13H,1-6H2,(H,25,29)(H,23,24,26)/t12-,13+

AuxInfo 1/1/N:10,11,12,13,14,15,8,7,1,2,16,17,18,3,9,4,5,6,19,28,29,30,20,26,27,21,22,23,24,25/E:(1,2)(3,4)(5,6)(20,21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;s10;;;s12;s13;s5s10s11;s12s13;s14s15;s6;s2d6;d3s6;d4;d5s22;d9;s4s5s24;s3s17;s9s18;s19;s19;s19;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s26;s27;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;-3.0255,-7.045,0;1.736,0,0;2.6938,-1.3184,0;-4.7605,-7.0425,0;.868,.5079,0;;0,-1.0058,0;2.1185,-2.7404,0;2.9663,-3.2707,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;3.0028,-2.2695,0;-2.156,-4.7963,0;-.8629,-3.257,0;-5.6244,-6.5387,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;.868,1.0079,0;-.4337,.2487,0;1.7839,-3.112,0;1.8105,-2.3465,0;3.4553,-3.3752,0;2.7786,-3.7341,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;3.498,-2.2003,0;-2.6484,-4.8834,0;-.3702,-3.1714,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5197648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197648.sdf

Formula	C₁₉H₂₁F₃N₈
MW	418.43
InChIKey	KZJYBEFVCKYCMX-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.7917
PSA	92.92
MR	103.893
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.06357
PM7_Total_Energy_ev	-5500.92655
PM7_Electronic_Energy_ev	-42270.17491
PM7_Dipole_Debye	8.94786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	414.56
PM7_COSMO_Volue_cubic_ang	478.7
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.481040322580645
OPENEYE_Name	~{N}1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILES	c1cnc(nc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)C5CC5)C(F)(F)F
Canonical_SMILES	FC(c1nccc(n1)N[C@@H]1CC[C@@H](CC1)Nc1ccc2n(n1)c(nn2)C1CC1)(F)F
InChI	1/C19H21F3N8/c20-19(21,22)18-23-10-9-14(26-18)24-12-3-5-13(6-4-12)25-15-7-8-16-27-28-17(11-1-2-11)30(16)29-15/h7-13H,1-6H2,(H,25,29)(H,23,24,26)/f/h24-25H
InChI_3D	1S/C19H21F3N8/c20-19(21,22)18-23-10-9-14(26-18)24-12-3-5-13(6-4-12)25-15-7-8-16-27-28-17(11-1-2-11)30(16)29-15/h7-13H,1-6H2,(H,25,29)(H,23,24,26)/t12-,13+
AuxInfo	1/1/N:10,11,12,13,14,15,8,7,1,2,16,17,18,3,9,4,5,6,19,28,29,30,20,26,27,21,22,23,24,25/E:(1,2)(3,4)(5,6)(20,21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;s10;;;s12;s13;s5s10s11;s12s13;s14s15;s6;s2d6;d3s6;d4;d5s22;d9;s4s5s24;s3s17;s9s18;s19;s19;s19;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s26;s27;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;-3.0255,-7.045,0;1.736,0,0;2.6938,-1.3184,0;-4.7605,-7.0425,0;.868,.5079,0;;0,-1.0058,0;2.1185,-2.7404,0;2.9663,-3.2707,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;3.0028,-2.2695,0;-2.156,-4.7963,0;-.8629,-3.257,0;-5.6244,-6.5387,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;.868,1.0079,0;-.4337,.2487,0;1.7839,-3.112,0;1.8105,-2.3465,0;3.4553,-3.3752,0;2.7786,-3.7341,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;3.498,-2.2003,0;-2.6484,-4.8834,0;-.3702,-3.1714,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5197648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197648.sdf