CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186773_p0 (2528643)

Formula C₁₉H₁₈F₃N₅O

MW 389.38

InChIKey DHEPVCCSFBQOHU-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.56848

PSA 97.18

MR 99.6114

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.77442

PM7_Total_Energy_ev -5198.31121

PM7_Electronic_Energy_ev -39607.75139

PM7_Dipole_Debye 5.71692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 367.87

PM7_COSMO_Volue_cubic_ang 438.7

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.3707663551401867

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

SMILES C(#N)C1(C(=NC(CC1)(c2cc(ccc2F)c3cnc(cn3)OC)C(F)F)N)C

Canonical_SMILES N#C[C@]1(C)CC[C@@](N=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)/f/h24H2

InChI_3D 1S/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)/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:46cCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/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;/rC:-2.9825,-6.3035,0;-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;-3.352,-3.6119,0;-2.0136,-4.7162,0;-1.375,-3.9467,0;-3.0004,-4.5536,0;-1.7265,-3.005,0;-3.9835,-4.7363,0;3.4668,1.0001,0;-.0051,-2.6903,0;-2.9723,-7.3034,0;.8674,-.4976,0;.8674,1.5126,0;-2.7168,-2.8328,0;-5.0787,-3.3273,0;2.6023,1.5026,0;-3.4703,-2.01,0;.1748,-3.674,0;.9786,-2.5104,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.5788,-4.9631,0;-2.1803,-5.1876,0;-.9438,-3.6936,0;-1.0511,-4.3277,0;-3.8922,-5.2279,0;-4.0749,-4.2447,0;-4.4751,-4.8277,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-.095,-2.1984,0;-5.3957,-3.7139,0;-5.2549,-2.8594,0;

Duplicates CHEMBL5186773_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p0.sdf

Formula	C₁₉H₁₈F₃N₅O
MW	389.38
InChIKey	DHEPVCCSFBQOHU-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.56848
PSA	97.18
MR	99.6114
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.77442
PM7_Total_Energy_ev	-5198.31121
PM7_Electronic_Energy_ev	-39607.75139
PM7_Dipole_Debye	5.71692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	367.87
PM7_COSMO_Volue_cubic_ang	438.7
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.3707663551401867
OPENEYE_Name	(2~{S},5~{S})-6-amino-2-(difluoromethyl)-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-5-methyl-3,4-dihydropyridine-5-carbonitrile
SMILES	C(#N)C1(C(=NC(CC1)(c2cc(ccc2F)c3cnc(cn3)OC)C(F)F)N)C
Canonical_SMILES	N#C[C@]1(C)CC[C@@](N=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)/f/h24H2
InChI_3D	1S/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)/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:46cCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/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;/rC:-2.9825,-6.3035,0;-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;-3.352,-3.6119,0;-2.0136,-4.7162,0;-1.375,-3.9467,0;-3.0004,-4.5536,0;-1.7265,-3.005,0;-3.9835,-4.7363,0;3.4668,1.0001,0;-.0051,-2.6903,0;-2.9723,-7.3034,0;.8674,-.4976,0;.8674,1.5126,0;-2.7168,-2.8328,0;-5.0787,-3.3273,0;2.6023,1.5026,0;-3.4703,-2.01,0;.1748,-3.674,0;.9786,-2.5104,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.5788,-4.9631,0;-2.1803,-5.1876,0;-.9438,-3.6936,0;-1.0511,-4.3277,0;-3.8922,-5.2279,0;-4.0749,-4.2447,0;-4.4751,-4.8277,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-.095,-2.1984,0;-5.3957,-3.7139,0;-5.2549,-2.8594,0;
Duplicates	CHEMBL5186773_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186773_p0.sdf