CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194752 (2537389)

Formula C₁₅H₆F₈N₄

MW 394.24

InChIKey PZNWHHZBOXBUQM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 5.1572

PSA 50.7

MR 76.7967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.50411

PM7_Total_Energy_ev -6392.38421

PM7_Electronic_Energy_ev -38040.50884

PM7_Dipole_Debye 8.32987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -2.637

PM7_COSMO_Area_square_ang 341.24

PM7_COSMO_Volue_cubic_ang 373.43

PM7_Electron_Affinity_ev 2.637

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -6.1405

PM7_Electronigativity_ev 6.1405

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 5.381153168260311

OPENEYE_Name ~{N}-(3,4-difluorophenyl)-2,7-bis(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine

SMILES c1cc(nc2c1c(nc(n2)C(F)(F)F)Nc3ccc(c(c3)F)F)C(F)(F)F

Canonical_SMILES Fc1ccc(cc1F)Nc1nc(nc2c1ccc(n2)C(F)(F)F)C(F)(F)F

InChI 1/C15H6F8N4/c16-8-3-1-6(5-9(8)17)24-11-7-2-4-10(14(18,19)20)25-12(7)27-13(26-11)15(21,22)23/h1-5H,(H,24,25,26,27)/f/h24H

InChI_3D 1S/C15H6F8N4/c16-8-3-1-6(5-9(8)17)24-11-7-2-4-10(14(18,19)20)25-12(7)27-13(26-11)15(21,22)23/h1-5H,(H,24,25,26,27)

AuxInfo 1/1/N:2,1,3,4,5,7,6,8,9,10,12,11,13,14,15,20,21,22,23,24,25,26,27,19,16,18,17/E:(18,19,20)(21,22,23)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNFFFFFFFFHHHHHH/rB:;d2;d1;;s1;s2d5;s3;s5d8;s4;d6;s6;;s10;s13;d10s11;s11d13;d12s13;s7s12;s8;s9;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s19;/rC:-.8736,1.5102,0;-3.4744,4.0113,0;-4.3382,4.5151,0;-.0013,1.0057,0;-4.3442,2.51,0;-1.739,1.0035,0;-3.4729,3.0113,0;-5.2095,4.0138,0;-5.2169,3.0087,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.866,-.5001,0;-4.3401,-.5034,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-6.0733,4.5176,0;-6.0836,2.5099,0;1.3661,.3659,0;.3659,-1.3661,0;1.7319,-1.0002,0;-3.8389,-1.3687,0;-4.8413,.3619,0;-5.2054,-1.0047,0;-.8749,2.0102,0;-3.041,4.2607,0;-4.3368,5.0151,0;.4316,1.2558,0;-4.3434,2.01,0;-2.1739,2.7613,0;

Duplicates CHEMBL5194752

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194752.sdf

Formula	C₁₅H₆F₈N₄
MW	394.24
InChIKey	PZNWHHZBOXBUQM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	5.1572
PSA	50.7
MR	76.7967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.50411
PM7_Total_Energy_ev	-6392.38421
PM7_Electronic_Energy_ev	-38040.50884
PM7_Dipole_Debye	8.32987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-2.637
PM7_COSMO_Area_square_ang	341.24
PM7_COSMO_Volue_cubic_ang	373.43
PM7_Electron_Affinity_ev	2.637
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-6.1405
PM7_Electronigativity_ev	6.1405
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	5.381153168260311
OPENEYE_Name	~{N}-(3,4-difluorophenyl)-2,7-bis(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(nc2c1c(nc(n2)C(F)(F)F)Nc3ccc(c(c3)F)F)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1F)Nc1nc(nc2c1ccc(n2)C(F)(F)F)C(F)(F)F
InChI	1/C15H6F8N4/c16-8-3-1-6(5-9(8)17)24-11-7-2-4-10(14(18,19)20)25-12(7)27-13(26-11)15(21,22)23/h1-5H,(H,24,25,26,27)/f/h24H
InChI_3D	1S/C15H6F8N4/c16-8-3-1-6(5-9(8)17)24-11-7-2-4-10(14(18,19)20)25-12(7)27-13(26-11)15(21,22)23/h1-5H,(H,24,25,26,27)
AuxInfo	1/1/N:2,1,3,4,5,7,6,8,9,10,12,11,13,14,15,20,21,22,23,24,25,26,27,19,16,18,17/E:(18,19,20)(21,22,23)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNFFFFFFFFHHHHHH/rB:;d2;d1;;s1;s2d5;s3;s5d8;s4;d6;s6;;s10;s13;d10s11;s11d13;d12s13;s7s12;s8;s9;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s19;/rC:-.8736,1.5102,0;-3.4744,4.0113,0;-4.3382,4.5151,0;-.0013,1.0057,0;-4.3442,2.51,0;-1.739,1.0035,0;-3.4729,3.0113,0;-5.2095,4.0138,0;-5.2169,3.0087,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.866,-.5001,0;-4.3401,-.5034,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-6.0733,4.5176,0;-6.0836,2.5099,0;1.3661,.3659,0;.3659,-1.3661,0;1.7319,-1.0002,0;-3.8389,-1.3687,0;-4.8413,.3619,0;-5.2054,-1.0047,0;-.8749,2.0102,0;-3.041,4.2607,0;-4.3368,5.0151,0;.4316,1.2558,0;-4.3434,2.01,0;-2.1739,2.7613,0;
Duplicates	CHEMBL5194752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194752.sdf