CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07739_p7 (7217)

Formula C₁₄H₂₀FN₂O₂S₂

MW 331.44

InChIKey SBUKSNPHYWXCDG-WEXAWGFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.9696

PSA 87.67

MR 91.4074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.94557

PM7_Total_Energy_ev -3764.57946

PM7_Electronic_Energy_ev -26974.4184

PM7_Dipole_Debye 20.80497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.555

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 319.87

PM7_COSMO_Volue_cubic_ang 368.41

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 10.555

PM7_Energy_Gap_ev 6.269

PM7_Global_Hardness_ev 3.1345

PM7_Global_Softness_ev 0.319030148349019

PM7_Chemical_Potential_ev -7.4205

PM7_Electronigativity_ev 7.4205

PM7_Back_Donation_Energy_ev -0.783625

PM7_Electrophilicity_ev 8.783509371510608

OPENEYE_Name 4-[[(3~{R})-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]sulfonyl]thiomorpholine

SMILES c1cc(cc2c1CC([NH2+]C2)CF)S(=O)(=O)N3CCSCC3

Canonical_SMILES FC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)N1CCSCC1

InChI 1/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/p+1/fC14H20FN2O2S2/h16H/q+1

InChI_3D 1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,9,10,11,12,7,3,14,8,4,5,13,6,19,15,16,17,18,20,21/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCN+NOOFSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;s9;s10;s7;s13;s8s13;s9s10;;;s14;s11s12;s6s16d17d18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;-2.5981,1.4987,0;-1.7351,3.0038,0;-3.4701,1.9987,0;-2.6071,3.5038,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.1912,.4562,0;-3.479,3.0038,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;-2.2748,1.1172,0;-2.918,1.1144,0;-1.565,3.474,0;-1.2426,2.9175,0;-3.6388,1.528,0;-3.9631,2.0821,0;-2.9281,3.8872,0;-2.2861,3.8872,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates DB07739_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07739_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07739_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07739_p7.sdf

Formula	C₁₄H₂₀FN₂O₂S₂
MW	331.44
InChIKey	SBUKSNPHYWXCDG-WEXAWGFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.9696
PSA	87.67
MR	91.4074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.94557
PM7_Total_Energy_ev	-3764.57946
PM7_Electronic_Energy_ev	-26974.4184
PM7_Dipole_Debye	20.80497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.555
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	319.87
PM7_COSMO_Volue_cubic_ang	368.41
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	10.555
PM7_Energy_Gap_ev	6.269
PM7_Global_Hardness_ev	3.1345
PM7_Global_Softness_ev	0.319030148349019
PM7_Chemical_Potential_ev	-7.4205
PM7_Electronigativity_ev	7.4205
PM7_Back_Donation_Energy_ev	-0.783625
PM7_Electrophilicity_ev	8.783509371510608
OPENEYE_Name	4-[[(3~{R})-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]sulfonyl]thiomorpholine
SMILES	c1cc(cc2c1CC([NH2+]C2)CF)S(=O)(=O)N3CCSCC3
Canonical_SMILES	FC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)N1CCSCC1
InChI	1/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/p+1/fC14H20FN2O2S2/h16H/q+1
InChI_3D	1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,9,10,11,12,7,3,14,8,4,5,13,6,19,15,16,17,18,20,21/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCN+NOOFSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;s9;s10;s7;s13;s8s13;s9s10;;;s14;s11s12;s6s16d17d18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;-2.5981,1.4987,0;-1.7351,3.0038,0;-3.4701,1.9987,0;-2.6071,3.5038,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.1912,.4562,0;-3.479,3.0038,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;-2.2748,1.1172,0;-2.918,1.1144,0;-1.565,3.474,0;-1.2426,2.9175,0;-3.6388,1.528,0;-3.9631,2.0821,0;-2.9281,3.8872,0;-2.2861,3.8872,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	DB07739_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07739_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07739_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07739_p7.sdf