CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11877 (9598)

Formula C₂₁H₂₀FN₃O₅S

MW 445.47

InChIKey VCGRFBXVSFAGGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 3.6524

PSA 110.98

MR 113.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.38878

PM7_Total_Energy_ev -5524.61897

PM7_Electronic_Energy_ev -43801.03827

PM7_Dipole_Debye 4.17808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 418.79

PM7_COSMO_Volue_cubic_ang 492.09

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 9.075

PM7_Global_Hardness_ev 4.5375

PM7_Global_Softness_ev 0.22038567493112948

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.134375

PM7_Electrophilicity_ev 3.159302506887052

OPENEYE_Name (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-3-pyridyl]methanone

SMILES c1cc(ccc1c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ccc(cn1)C(=O)N1CCS(=O)(=O)CC1)C

InChI 1/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3

InChI_3D 1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,16,17,18,19,7,21,13,8,9,11,10,14,12,15,30,22,23,24,25,26,27,29,28,31/E:(2,3)(5,6)(8,9)(10,11)(27,28)/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;;s4d5;s8s10;d10;s6;s9;;;s16;s17;s13;s10;s7d14;d12;s15s16s17;d15;;;s13s23;s14s21;s11;s18s19d26d27;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:-4.2454,4.9449,0;-3.7046,3.2964,0;;-5.2005,4.6316,0;-4.6597,2.9831,0;-.8675,.4975,0;.8675,1.5027,0;-3.5023,4.2758,0;.8675,.4975,0;-1.7409,4.0001,0;-5.4125,3.6491,0;-2.5521,4.5875,0;-.9344,4.5913,0;-.8675,1.5027,0;2.3818,-.3797,0;3.2471,1.1191,0;4.1124,-.3847,0;4.1183,1.6204,0;4.9836,.1166,0;.017,4.2835,0;-1.7379,3.0001,0;0,2.0104,0;-2.2465,5.5413,0;3.2485,.119,0;2.3803,-1.3797,0;5.3326,2.0616,0;5.9752,.9447,0;-1.2419,5.5433,0;-1.735,2.0001,0;-6.3627,3.3373,0;4.991,1.1217,0;-4.1421,5.4342,0;-3.3316,2.9634,0;0,-.5,0;-5.572,4.9662,0;-4.7608,2.4934,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7547,1.032,0;3.0763,1.589,0;4.4329,-.7685,0;3.7897,-.7667,0;3.7967,2.0033,0;4.4388,2.0042,0;5.4765,.2008,0;5.1531,-.3538,0;-.1369,3.8078,0;.1709,4.7592,0;.4927,4.1295,0;-2.2379,2.9987,0;-1.2379,3.0016,0;

Duplicates DB11877

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11877.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11877.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11877.sdf

Formula	C₂₁H₂₀FN₃O₅S
MW	445.47
InChIKey	VCGRFBXVSFAGGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	3.6524
PSA	110.98
MR	113.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.38878
PM7_Total_Energy_ev	-5524.61897
PM7_Electronic_Energy_ev	-43801.03827
PM7_Dipole_Debye	4.17808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	418.79
PM7_COSMO_Volue_cubic_ang	492.09
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	9.075
PM7_Global_Hardness_ev	4.5375
PM7_Global_Softness_ev	0.22038567493112948
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.134375
PM7_Electrophilicity_ev	3.159302506887052
OPENEYE_Name	(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc(cn1)C(=O)N1CCS(=O)(=O)CC1)C
InChI	1/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
InChI_3D	1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,16,17,18,19,7,21,13,8,9,11,10,14,12,15,30,22,23,24,25,26,27,29,28,31/E:(2,3)(5,6)(8,9)(10,11)(27,28)/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;;s4d5;s8s10;d10;s6;s9;;;s16;s17;s13;s10;s7d14;d12;s15s16s17;d15;;;s13s23;s14s21;s11;s18s19d26d27;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:-4.2454,4.9449,0;-3.7046,3.2964,0;;-5.2005,4.6316,0;-4.6597,2.9831,0;-.8675,.4975,0;.8675,1.5027,0;-3.5023,4.2758,0;.8675,.4975,0;-1.7409,4.0001,0;-5.4125,3.6491,0;-2.5521,4.5875,0;-.9344,4.5913,0;-.8675,1.5027,0;2.3818,-.3797,0;3.2471,1.1191,0;4.1124,-.3847,0;4.1183,1.6204,0;4.9836,.1166,0;.017,4.2835,0;-1.7379,3.0001,0;0,2.0104,0;-2.2465,5.5413,0;3.2485,.119,0;2.3803,-1.3797,0;5.3326,2.0616,0;5.9752,.9447,0;-1.2419,5.5433,0;-1.735,2.0001,0;-6.3627,3.3373,0;4.991,1.1217,0;-4.1421,5.4342,0;-3.3316,2.9634,0;0,-.5,0;-5.572,4.9662,0;-4.7608,2.4934,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7547,1.032,0;3.0763,1.589,0;4.4329,-.7685,0;3.7897,-.7667,0;3.7967,2.0033,0;4.4388,2.0042,0;5.4765,.2008,0;5.1531,-.3538,0;-.1369,3.8078,0;.1709,4.7592,0;.4927,4.1295,0;-2.2379,2.9987,0;-1.2379,3.0016,0;
Duplicates	DB11877
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11877.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11877.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11877.sdf