CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186218_p7 (2528052)

Formula C₁₉H₂₄FN₄O₃S

MW 407.48

InChIKey IKJOCGWQQJYDSM-XPKTYOACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.8917

PSA 127.4

MR 109.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.72938

PM7_Total_Energy_ev -4923.9474

PM7_Electronic_Energy_ev -40649.59024

PM7_Dipole_Debye 7.54453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.808

PM7_LUMO_Energy_ev -4.16

PM7_COSMO_Area_square_ang 385.54

PM7_COSMO_Volue_cubic_ang 462.49

PM7_Electron_Affinity_ev 4.16

PM7_Ionization_Energy_ev 11.808

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -7.984

PM7_Electronigativity_ev 7.984

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 8.33476150627615

OPENEYE_Name (2~{S},5~{R})-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-2,5-dimethyl-5-methylsulfonyl-3,4-dihydropyridin-1-ium-6-amine

SMILES c1cc(c(cc1c2cnc(cn2)OC)C3(CCC(C(=[NH+]3)N)(C)S(=O)(=O)C)C)F

Canonical_SMILES COc1cnc(cn1)c1ccc(c(c1)[C@]1(C)CC[C@@](C(=[NH]1)N)(C)S(=O)(=O)C)F

InChI 1/C19H23FN4O3S/c1-18(7-8-19(2,17(21)24-18)28(4,25)26)13-9-12(5-6-14(13)20)15-10-23-16(27-3)11-22-15/h5-6,9-11H,7-8H2,1-4H3,(H2,21,24)/p+1/fC19H24FN4O3S/h24H,21H2/q+1

InChI_3D 1S/C19H24FN4O3S/c1-18(7-8-19(2,17(21)24-18)28(4,25)26)13-9-12(5-6-14(13)20)15-10-23-16(27-3)11-22-15/h5-6,9-11,24H,7-8,21H2,1-4H3/t18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,2,12,13,3,4,5,6,7,8,9,10,11,14,15,27,23,20,21,22,24,25,26,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCNNN+NOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s6;s5;;;s12;s7s12;s11s13;s14;s15;;;d5s9;s4d10;d11s14;s11;;;s10s18;s8;s15s19d24d25;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s23;s22;/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;.5453,-4.7167,0;3.4668,1.0001,0;-.4436,-7.2925,0;.8674,-.4976,0;.8674,1.5126,0;-.7378,-2.8242,0;1.6282,-3.2983,0;-1.4421,-6.2909,0;.5579,-6.294,0;2.6023,1.5026,0;-3.4703,-2.01,0;-.4421,-6.2925,0;-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;.4582,-5.209,0;.6324,-4.2243,0;1.0377,-4.8038,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-.9436,-7.2917,0;.0564,-7.2932,0;-.4444,-7.7925,0;1.9487,-3.6821,0;1.8004,-2.8289,0;-.567,-2.3543,0;

Duplicates CHEMBL5186218_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186218_p7.sdf

Formula	C₁₉H₂₄FN₄O₃S
MW	407.48
InChIKey	IKJOCGWQQJYDSM-XPKTYOACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.8917
PSA	127.4
MR	109.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.72938
PM7_Total_Energy_ev	-4923.9474
PM7_Electronic_Energy_ev	-40649.59024
PM7_Dipole_Debye	7.54453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.808
PM7_LUMO_Energy_ev	-4.16
PM7_COSMO_Area_square_ang	385.54
PM7_COSMO_Volue_cubic_ang	462.49
PM7_Electron_Affinity_ev	4.16
PM7_Ionization_Energy_ev	11.808
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-7.984
PM7_Electronigativity_ev	7.984
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	8.33476150627615
OPENEYE_Name	(2~{S},5~{R})-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-2,5-dimethyl-5-methylsulfonyl-3,4-dihydropyridin-1-ium-6-amine
SMILES	c1cc(c(cc1c2cnc(cn2)OC)C3(CCC(C(=[NH+]3)N)(C)S(=O)(=O)C)C)F
Canonical_SMILES	COc1cnc(cn1)c1ccc(c(c1)[C@]1(C)CC[C@@](C(=[NH]1)N)(C)S(=O)(=O)C)F
InChI	1/C19H23FN4O3S/c1-18(7-8-19(2,17(21)24-18)28(4,25)26)13-9-12(5-6-14(13)20)15-10-23-16(27-3)11-22-15/h5-6,9-11H,7-8H2,1-4H3,(H2,21,24)/p+1/fC19H24FN4O3S/h24H,21H2/q+1
InChI_3D	1S/C19H24FN4O3S/c1-18(7-8-19(2,17(21)24-18)28(4,25)26)13-9-12(5-6-14(13)20)15-10-23-16(27-3)11-22-15/h5-6,9-11,24H,7-8,21H2,1-4H3/t18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,2,12,13,3,4,5,6,7,8,9,10,11,14,15,27,23,20,21,22,24,25,26,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCNNN+NOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s6;s5;;;s12;s7s12;s11s13;s14;s15;;;d5s9;s4d10;d11s14;s11;;;s10s18;s8;s15s19d24d25;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s23;s22;/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;.5453,-4.7167,0;3.4668,1.0001,0;-.4436,-7.2925,0;.8674,-.4976,0;.8674,1.5126,0;-.7378,-2.8242,0;1.6282,-3.2983,0;-1.4421,-6.2909,0;.5579,-6.294,0;2.6023,1.5026,0;-3.4703,-2.01,0;-.4421,-6.2925,0;-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;.4582,-5.209,0;.6324,-4.2243,0;1.0377,-4.8038,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-.9436,-7.2917,0;.0564,-7.2932,0;-.4444,-7.7925,0;1.9487,-3.6821,0;1.8004,-2.8289,0;-.567,-2.3543,0;
Duplicates	CHEMBL5186218_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186218_p7.sdf