CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186773_p7 (2528644)

Formula C₁₉H₁₉F₃N₅O

MW 390.39

InChIKey DHEPVCCSFBQOHU-UIGPRUJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.78268

PSA 108.67

MR 100.574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.26206

PM7_Total_Energy_ev -5205.38363

PM7_Electronic_Energy_ev -40179.17048

PM7_Dipole_Debye 7.44406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.011

PM7_LUMO_Energy_ev -4.787

PM7_COSMO_Area_square_ang 368.39

PM7_COSMO_Volue_cubic_ang 439.33

PM7_Electron_Affinity_ev 4.787

PM7_Ionization_Energy_ev 12.011

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -8.399

PM7_Electronigativity_ev 8.399

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 9.765116417497232

OPENEYE_Name (2~{S},5~{S})-6-amino-2-(difluoromethyl)-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-5-methyl-3,4-dihydropyridin-1-ium-5-carbonitrile

SMILES C(#N)C1(C(=[NH+]C(CC1)(c2cc(ccc2F)c3cnc(cn3)OC)C(F)F)N)C

Canonical_SMILES N#C[C@]1(C)CC[C@@]([NH]=C1N)(C(F)F)c1cc(ccc1F)c1cnc(cn1)OC

InChI 1/C19H18F3N5O/c1-18(10-23)5-6-19(16(21)22,27-17(18)24)12-7-11(3-4-13(12)20)14-8-26-15(28-2)9-25-14/h3-4,7-9,16H,5-6H2,1-2H3,(H2,24,27)/p+1/fC19H19F3N5O/h27H,24H2/q+1

InChI_3D 1S/C19H19F3N5O/c1-18(10-23)5-6-19(16(21)22,27-17(18)24)12-7-11(3-4-13(12)20)14-8-26-15(28-2)9-25-14/h3-4,7-9,16,27H,5-6,24H2,1-2H3/t18-,19-/m0/s1

AuxInfo 1/1/N:17,18,2,3,13,14,4,5,6,1,7,8,9,10,11,19,12,15,16,26,27,28,20,24,21,22,23,25/E:(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNN+NOFFFHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;s4;s3d8;d5s7;s6;;;s13;s1s12s13;s8s14;s15;;s16;t1;d6s10;s5d11;d12s16;s12;s11s18;s9;s19;s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s24;s24;s23;/rC:-2.9793,-7.0535,0;-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;-3.3487,-4.3619,0;-2.0104,-5.4662,0;-1.3717,-4.6967,0;-2.9971,-5.3036,0;-1.7233,-3.755,0;-3.9803,-5.4863,0;3.4668,1.0001,0;-.0018,-3.4403,0;-2.9691,-8.0534,0;.8674,-.4976,0;.8674,1.5126,0;-2.7136,-3.5828,0;-5.0754,-4.0773,0;2.6023,1.5026,0;-3.4703,-2.01,0;.178,-4.424,0;.9819,-3.2604,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.5756,-5.713,0;-2.1771,-5.9376,0;-.9405,-4.4436,0;-1.0479,-5.0777,0;-3.8889,-5.9779,0;-4.0716,-4.9947,0;-4.4718,-5.5777,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-.0918,-2.9484,0;-5.3925,-4.4639,0;-5.2517,-3.6094,0;-2.8885,-3.1144,0;

Duplicates CHEMBL5186773_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p7.sdf

Formula	C₁₉H₁₉F₃N₅O
MW	390.39
InChIKey	DHEPVCCSFBQOHU-UIGPRUJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.78268
PSA	108.67
MR	100.574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.26206
PM7_Total_Energy_ev	-5205.38363
PM7_Electronic_Energy_ev	-40179.17048
PM7_Dipole_Debye	7.44406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.011
PM7_LUMO_Energy_ev	-4.787
PM7_COSMO_Area_square_ang	368.39
PM7_COSMO_Volue_cubic_ang	439.33
PM7_Electron_Affinity_ev	4.787
PM7_Ionization_Energy_ev	12.011
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-8.399
PM7_Electronigativity_ev	8.399
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	9.765116417497232
OPENEYE_Name	(2~{S},5~{S})-6-amino-2-(difluoromethyl)-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-5-methyl-3,4-dihydropyridin-1-ium-5-carbonitrile
SMILES	C(#N)C1(C(=[NH+]C(CC1)(c2cc(ccc2F)c3cnc(cn3)OC)C(F)F)N)C
Canonical_SMILES	N#C[C@]1(C)CC[C@@]([NH]=C1N)(C(F)F)c1cc(ccc1F)c1cnc(cn1)OC
InChI	1/C19H18F3N5O/c1-18(10-23)5-6-19(16(21)22,27-17(18)24)12-7-11(3-4-13(12)20)14-8-26-15(28-2)9-25-14/h3-4,7-9,16H,5-6H2,1-2H3,(H2,24,27)/p+1/fC19H19F3N5O/h27H,24H2/q+1
InChI_3D	1S/C19H19F3N5O/c1-18(10-23)5-6-19(16(21)22,27-17(18)24)12-7-11(3-4-13(12)20)14-8-26-15(28-2)9-25-14/h3-4,7-9,16,27H,5-6,24H2,1-2H3/t18-,19-/m0/s1
AuxInfo	1/1/N:17,18,2,3,13,14,4,5,6,1,7,8,9,10,11,19,12,15,16,26,27,28,20,24,21,22,23,25/E:(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNN+NOFFFHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;s4;s3d8;d5s7;s6;;;s13;s1s12s13;s8s14;s15;;s16;t1;d6s10;s5d11;d12s16;s12;s11s18;s9;s19;s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s24;s24;s23;/rC:-2.9793,-7.0535,0;-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;-3.3487,-4.3619,0;-2.0104,-5.4662,0;-1.3717,-4.6967,0;-2.9971,-5.3036,0;-1.7233,-3.755,0;-3.9803,-5.4863,0;3.4668,1.0001,0;-.0018,-3.4403,0;-2.9691,-8.0534,0;.8674,-.4976,0;.8674,1.5126,0;-2.7136,-3.5828,0;-5.0754,-4.0773,0;2.6023,1.5026,0;-3.4703,-2.01,0;.178,-4.424,0;.9819,-3.2604,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.5756,-5.713,0;-2.1771,-5.9376,0;-.9405,-4.4436,0;-1.0479,-5.0777,0;-3.8889,-5.9779,0;-4.0716,-4.9947,0;-4.4718,-5.5777,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-.0918,-2.9484,0;-5.3925,-4.4639,0;-5.2517,-3.6094,0;-2.8885,-3.1144,0;
Duplicates	CHEMBL5186773_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p7.sdf