CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195193_p0 (2537876)

Formula C₁₇H₁₆F₄N₄O

MW 368.34

InChIKey OWQHBVSXSFUITK-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.7259

PSA 73.39

MR 90.5974

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.83202

PM7_Total_Energy_ev -5205.91707

PM7_Electronic_Energy_ev -35834.2557

PM7_Dipole_Debye 2.28643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 344.72

PM7_COSMO_Volue_cubic_ang 397.73

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.358

PM7_Electronigativity_ev 5.358

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.437280172413793

OPENEYE_Name (2~{S})-5,5-difluoro-2-[2-fluoro-5-[5-(fluoromethoxy)pyrazin-2-yl]phenyl]-2-methyl-3,4-dihydropyridin-6-amine

SMILES c1cc(c(cc1c2cnc(cn2)OCF)C3(CCC(C(=N3)N)(F)F)C)F

Canonical_SMILES FCOc1cnc(cn1)c1ccc(c(c1)[C@]1(C)CCC(C(=N1)N)(F)F)F

InChI 1/C17H16F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,22,25)/f/h22H2

InChI_3D 1S/C17H16F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,22,25)/t16-/m0/s1

AuxInfo 1/1/N:16,1,2,12,13,3,4,5,17,6,7,8,9,10,11,14,15,26,23,24,25,21,18,19,20,22/E:(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s6;s5;;;s12;s7s12;s11s13;s14;;d5s9;s4d10;d11s14;s11;s10s17;s8;s15;s15;s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s16;s17;s17;s21;s21;/rC:-1.7306,.0001,0;-2.6005,-.5037,0;-.861,-1.5012,0;0,1.0051,0;1.7348,0,0;-.8653,-.5012,0;-1.7309,-2.005,0;-2.605,-1.5088,0;;1.7348,1.0051,0;-.0959,-3.5978,0;-2.07,-3.9497,0;-1.4246,-4.7137,0;-1.7265,-3.005,0;-.4394,-4.5425,0;-2.7118,-2.8337,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.7378,-2.8242,0;.8893,-3.4266,0;2.6023,1.5026,0;-3.4703,-2.01,0;-.4409,-5.5425,0;.5453,-4.7167,0;2.608,3.5026,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-2.5033,-3.7003,0;-2.3905,-4.3335,0;-1.8573,-4.9643,0;-1.2539,-5.1836,0;-2.6261,-2.3411,0;-2.7974,-3.3263,0;-3.2044,-2.748,0;3.1052,2.5011,0;2.1052,2.504,0;1.2097,-3.8105,0;1.0615,-2.9572,0;

Duplicates CHEMBL5195193_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p0.sdf

Formula	C₁₇H₁₆F₄N₄O
MW	368.34
InChIKey	OWQHBVSXSFUITK-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.7259
PSA	73.39
MR	90.5974
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.83202
PM7_Total_Energy_ev	-5205.91707
PM7_Electronic_Energy_ev	-35834.2557
PM7_Dipole_Debye	2.28643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	344.72
PM7_COSMO_Volue_cubic_ang	397.73
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.358
PM7_Electronigativity_ev	5.358
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.437280172413793
OPENEYE_Name	(2~{S})-5,5-difluoro-2-[2-fluoro-5-[5-(fluoromethoxy)pyrazin-2-yl]phenyl]-2-methyl-3,4-dihydropyridin-6-amine
SMILES	c1cc(c(cc1c2cnc(cn2)OCF)C3(CCC(C(=N3)N)(F)F)C)F
Canonical_SMILES	FCOc1cnc(cn1)c1ccc(c(c1)[C@]1(C)CCC(C(=N1)N)(F)F)F
InChI	1/C17H16F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,22,25)/f/h22H2
InChI_3D	1S/C17H16F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,22,25)/t16-/m0/s1
AuxInfo	1/1/N:16,1,2,12,13,3,4,5,17,6,7,8,9,10,11,14,15,26,23,24,25,21,18,19,20,22/E:(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s6;s5;;;s12;s7s12;s11s13;s14;;d5s9;s4d10;d11s14;s11;s10s17;s8;s15;s15;s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s16;s17;s17;s21;s21;/rC:-1.7306,.0001,0;-2.6005,-.5037,0;-.861,-1.5012,0;0,1.0051,0;1.7348,0,0;-.8653,-.5012,0;-1.7309,-2.005,0;-2.605,-1.5088,0;;1.7348,1.0051,0;-.0959,-3.5978,0;-2.07,-3.9497,0;-1.4246,-4.7137,0;-1.7265,-3.005,0;-.4394,-4.5425,0;-2.7118,-2.8337,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.7378,-2.8242,0;.8893,-3.4266,0;2.6023,1.5026,0;-3.4703,-2.01,0;-.4409,-5.5425,0;.5453,-4.7167,0;2.608,3.5026,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-2.5033,-3.7003,0;-2.3905,-4.3335,0;-1.8573,-4.9643,0;-1.2539,-5.1836,0;-2.6261,-2.3411,0;-2.7974,-3.3263,0;-3.2044,-2.748,0;3.1052,2.5011,0;2.1052,2.504,0;1.2097,-3.8105,0;1.0615,-2.9572,0;
Duplicates	CHEMBL5195193_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p0.sdf