CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15024 (12182)

Formula C₁₇H₁₇FN₂O₄S

MW 364.39

InChIKey AZNHWXAFPBYFGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 4.2517

PSA 84.09

MR 96.2797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.58424

PM7_Total_Energy_ev -4513.435

PM7_Electronic_Energy_ev -33279.12874

PM7_Dipole_Debye 4.50922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 344.82

PM7_COSMO_Volue_cubic_ang 401.5

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.783679623669225

OPENEYE_Name ~{N}-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

SMILES c1cc(cc2c1N(C(=O)C(O2)(C)C)c3ccc(cc3)F)NS(=O)(=O)C

Canonical_SMILES Fc1ccc(cc1)N1c2ccc(cc2OC(C1=O)(C)C)NS(=O)(=O)C

InChI 1/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3

InChI_3D 1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3

AuxInfo 1/0/N:15,16,17,5,6,4,2,3,1,7,12,10,8,9,11,13,14,24,19,18,20,21,22,23,25/E:(1,2)(4,5)(7,8)(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;s13;s14;s14;;s8s9s13;s10;d13;;;s11s14;s12;s17s19d21d22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.8679,-.4977,0;3.4711,-2.7465,0;1.7361,-2.7463,0;;3.4711,-3.7517,0;1.7361,-3.7515,0;.8679,1.5135,0;2.6037,-2.2489,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;2.6035,-4.2593,0;3.4748,.0023,0;3.4735,1.0079,0;3.8155,1.9476,0;5.1971,.7051,0;-3.2472,.8711,0;2.6038,-.4989,0;-1.5181,1.8761,0;4.3408,-.4978,0;-1.8801,.5091,0;-2.8852,2.2382,0;2.6012,1.5123,0;2.6034,-5.2593,0;-2.3827,1.3736,0;.8677,-.9977,0;3.9038,-2.4959,0;1.3035,-2.4957,0;-.4326,-.2506,0;3.9048,-4.0004,0;1.3023,-4.0002,0;.8679,2.0135,0;4.2854,1.7766,0;3.3457,2.1186,0;3.9866,2.4174,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;-3.4985,1.3033,0;-2.9959,.4388,0;-3.6795,.6198,0;-1.5196,2.3761,0;

Duplicates DB15024

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15024.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15024.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15024.sdf

Formula	C₁₇H₁₇FN₂O₄S
MW	364.39
InChIKey	AZNHWXAFPBYFGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	4.2517
PSA	84.09
MR	96.2797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.58424
PM7_Total_Energy_ev	-4513.435
PM7_Electronic_Energy_ev	-33279.12874
PM7_Dipole_Debye	4.50922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	344.82
PM7_COSMO_Volue_cubic_ang	401.5
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.783679623669225
OPENEYE_Name	~{N}-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
SMILES	c1cc(cc2c1N(C(=O)C(O2)(C)C)c3ccc(cc3)F)NS(=O)(=O)C
Canonical_SMILES	Fc1ccc(cc1)N1c2ccc(cc2OC(C1=O)(C)C)NS(=O)(=O)C
InChI	1/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
InChI_3D	1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
AuxInfo	1/0/N:15,16,17,5,6,4,2,3,1,7,12,10,8,9,11,13,14,24,19,18,20,21,22,23,25/E:(1,2)(4,5)(7,8)(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;s13;s14;s14;;s8s9s13;s10;d13;;;s11s14;s12;s17s19d21d22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.8679,-.4977,0;3.4711,-2.7465,0;1.7361,-2.7463,0;;3.4711,-3.7517,0;1.7361,-3.7515,0;.8679,1.5135,0;2.6037,-2.2489,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;2.6035,-4.2593,0;3.4748,.0023,0;3.4735,1.0079,0;3.8155,1.9476,0;5.1971,.7051,0;-3.2472,.8711,0;2.6038,-.4989,0;-1.5181,1.8761,0;4.3408,-.4978,0;-1.8801,.5091,0;-2.8852,2.2382,0;2.6012,1.5123,0;2.6034,-5.2593,0;-2.3827,1.3736,0;.8677,-.9977,0;3.9038,-2.4959,0;1.3035,-2.4957,0;-.4326,-.2506,0;3.9048,-4.0004,0;1.3023,-4.0002,0;.8679,2.0135,0;4.2854,1.7766,0;3.3457,2.1186,0;3.9866,2.4174,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;-3.4985,1.3033,0;-2.9959,.4388,0;-3.6795,.6198,0;-1.5196,2.3761,0;
Duplicates	DB15024
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15024.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15024.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15024.sdf