CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193623_p7 (2536131)

Formula C₁₆H₂₀FN₄O₂S₂

MW 383.48

InChIKey LZVIVSINWJIMMG-PHTRYPLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.9446

PSA 146.41

MR 101.37

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.35848

PM7_Total_Energy_ev -4382.88637

PM7_Electronic_Energy_ev -33411.29591

PM7_Dipole_Debye 10.92047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.843

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 354.03

PM7_COSMO_Volue_cubic_ang 424.39

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 11.843

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -8.087

PM7_Electronigativity_ev 8.087

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 8.706012912673057

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

SMILES c1cc(ncc1F)c2csc(n2)C3(CCC(C(=[NH+]3)N)(C)S(=O)(=O)C)C

Canonical_SMILES Fc1ccc(nc1)c1csc(n1)[C@]1(C)CC[C@@](C(=[NH]1)N)(C)S(=O)(=O)C

InChI 1/C16H19FN4O2S2/c1-15(6-7-16(2,13(18)21-15)25(3,22)23)14-20-12(9-24-14)11-5-4-10(17)8-19-11/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21)/p+1/fC16H20FN4O2S2/h21H,18H2/q+1

InChI_3D 1S/C16H20FN4O2S2/c1-15(6-7-16(2,13(18)21-15)25(3,22)23)14-20-12(9-24-14)11-5-4-10(17)8-19-11/h4-5,8-9,21H,6-7,18H2,1-3H3/t15-,16+/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,10,11,3,4,5,6,7,9,8,12,13,23,20,17,18,19,21,22,24,25/E:(22,23)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCCCCCCNNN+NOOFSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;d4s6;;;;s10;s8s10;s9s11;s12;s13;;s3d6;s7d8;d9s12;s9;;;s5;s4s8;s13s16d21d22;s1;s2;s3;s4;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;-2.6479,1.5919,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.8241,3.2019,0;-4.9644,3.9949,0;-3.3027,5.1171,0;-4.2023,5.5537,0;-3.2335,4.1142,0;-5.0335,4.9977,0;-1.5359,4.5393,0;-6.0043,4.7577,0;-6.1447,7.5132,0;0,2.0104,0;-1.8439,2.9956,0;-4.064,3.5481,0;-6.4191,3.022,0;-6.6554,6.1944,0;-4.8259,7.0026,0;1.7328,-.0038,0;-3.3229,2.3301,0;-5.7407,6.5985,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7496,1.1024,0;-2.8054,5.0648,0;-3.1653,5.5978,0;-3.9084,5.9582,0;-4.5489,5.9141,0;-1.4145,4.0542,0;-1.6574,5.0243,0;-1.0509,4.6607,0;-6.1243,5.2431,0;-5.8843,4.2723,0;-6.4897,4.6377,0;-6.6021,7.3112,0;-5.6874,7.7153,0;-6.3468,7.9706,0;-6.8676,3.243,0;-6.3862,2.5231,0;-4.0297,3.0493,0;

Duplicates CHEMBL5193623_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193623_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193623_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193623_p7.sdf

Formula	C₁₆H₂₀FN₄O₂S₂
MW	383.48
InChIKey	LZVIVSINWJIMMG-PHTRYPLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.9446
PSA	146.41
MR	101.37
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.35848
PM7_Total_Energy_ev	-4382.88637
PM7_Electronic_Energy_ev	-33411.29591
PM7_Dipole_Debye	10.92047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.843
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	354.03
PM7_COSMO_Volue_cubic_ang	424.39
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	11.843
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-8.087
PM7_Electronigativity_ev	8.087
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	8.706012912673057
OPENEYE_Name	(2~{S},5~{R})-2-[4-(5-fluoro-2-pyridyl)thiazol-2-yl]-2,5-dimethyl-5-methylsulfonyl-3,4-dihydropyridin-1-ium-6-amine
SMILES	c1cc(ncc1F)c2csc(n2)C3(CCC(C(=[NH+]3)N)(C)S(=O)(=O)C)C
Canonical_SMILES	Fc1ccc(nc1)c1csc(n1)[C@]1(C)CC[C@@](C(=[NH]1)N)(C)S(=O)(=O)C
InChI	1/C16H19FN4O2S2/c1-15(6-7-16(2,13(18)21-15)25(3,22)23)14-20-12(9-24-14)11-5-4-10(17)8-19-11/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21)/p+1/fC16H20FN4O2S2/h21H,18H2/q+1
InChI_3D	1S/C16H20FN4O2S2/c1-15(6-7-16(2,13(18)21-15)25(3,22)23)14-20-12(9-24-14)11-5-4-10(17)8-19-11/h4-5,8-9,21H,6-7,18H2,1-3H3/t15-,16+/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,10,11,3,4,5,6,7,9,8,12,13,23,20,17,18,19,21,22,24,25/E:(22,23)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCCCCCCNNN+NOOFSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;d4s6;;;;s10;s8s10;s9s11;s12;s13;;s3d6;s7d8;d9s12;s9;;;s5;s4s8;s13s16d21d22;s1;s2;s3;s4;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;-2.6479,1.5919,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.8241,3.2019,0;-4.9644,3.9949,0;-3.3027,5.1171,0;-4.2023,5.5537,0;-3.2335,4.1142,0;-5.0335,4.9977,0;-1.5359,4.5393,0;-6.0043,4.7577,0;-6.1447,7.5132,0;0,2.0104,0;-1.8439,2.9956,0;-4.064,3.5481,0;-6.4191,3.022,0;-6.6554,6.1944,0;-4.8259,7.0026,0;1.7328,-.0038,0;-3.3229,2.3301,0;-5.7407,6.5985,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7496,1.1024,0;-2.8054,5.0648,0;-3.1653,5.5978,0;-3.9084,5.9582,0;-4.5489,5.9141,0;-1.4145,4.0542,0;-1.6574,5.0243,0;-1.0509,4.6607,0;-6.1243,5.2431,0;-5.8843,4.2723,0;-6.4897,4.6377,0;-6.6021,7.3112,0;-5.6874,7.7153,0;-6.3468,7.9706,0;-6.8676,3.243,0;-6.3862,2.5231,0;-4.0297,3.0493,0;
Duplicates	CHEMBL5193623_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193623_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193623_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193623_p7.sdf