CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16214 (12917)

Formula C₁₈H₁₉FN₂O₃S

MW 362.42

InChIKey MTTHRRVVGMPYQG-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 4.9187

PSA 97.64

MR 91.4821

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.35739

PM7_Total_Energy_ev -4368.57124

PM7_Electronic_Energy_ev -32057.87085

PM7_Dipole_Debye 10.08823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 356.6

PM7_COSMO_Volue_cubic_ang 408.53

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 3.095371804257236

OPENEYE_Name [(1~{R})-6-(3-fluorophenyl)sulfonyltetralin-1-yl]methylurea

SMILES c1cc(cc(c1)S(=O)(=O)c2ccc3c(c2)CCCC3CNC(=O)N)F

Canonical_SMILES NC(=O)NC[C@@H]1CCCc2c1ccc(c2)S(=O)(=O)c1cccc(c1)F

InChI 1/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/f/h21H,20H2

InChI_3D 1S/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/t13-/m0/s1

AuxInfo 1/1/N:15,1,14,16,3,4,5,2,6,7,18,9,17,10,12,11,8,13,24,19,20,21,22,23,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s6d8;s3d7;s5d6;d4s7;;s9;s14;s15;s8s16;s17;s13;s13s18;d13;;;s10;s11s12d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;/rC:-3.4746,-1.0101,0;.8679,1.5135,0;-3.4703,-2.0101,0;-2.6048,-.5063,0;0,1.0057,0;.8679,-.4978,0;-1.7351,-2.0076,0;1.7358,1.0057,0;1.7371,0,0;-2.6049,-2.5114,0;;-1.7306,-1.0025,0;1.6482,3.9806,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;1.9555,2.276,0;1.0025,4.7442,0;1.3098,3.0396,0;2.6324,4.158,0;-.3641,-1.3665,0;-1.3665,.3641,0;-2.605,-3.5114,0;-.8653,-.5012,0;-3.9083,-.7614,0;.8679,2.0135,0;-3.9029,-2.2607,0;-2.607,-.0063,0;-.4337,1.2544,0;.8677,-.9978,0;-1.3025,-2.2583,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;2.3373,2.5988,0;1.5737,1.9531,0;1.1717,5.2146,0;.5105,4.6555,0;.8177,2.9509,0;

Duplicates DB16214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16214.sdf

Formula	C₁₈H₁₉FN₂O₃S
MW	362.42
InChIKey	MTTHRRVVGMPYQG-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	4.9187
PSA	97.64
MR	91.4821
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.35739
PM7_Total_Energy_ev	-4368.57124
PM7_Electronic_Energy_ev	-32057.87085
PM7_Dipole_Debye	10.08823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	356.6
PM7_COSMO_Volue_cubic_ang	408.53
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	3.095371804257236
OPENEYE_Name	[(1~{R})-6-(3-fluorophenyl)sulfonyltetralin-1-yl]methylurea
SMILES	c1cc(cc(c1)S(=O)(=O)c2ccc3c(c2)CCCC3CNC(=O)N)F
Canonical_SMILES	NC(=O)NC[C@@H]1CCCc2c1ccc(c2)S(=O)(=O)c1cccc(c1)F
InChI	1/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/f/h21H,20H2
InChI_3D	1S/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/t13-/m0/s1
AuxInfo	1/1/N:15,1,14,16,3,4,5,2,6,7,18,9,17,10,12,11,8,13,24,19,20,21,22,23,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s6d8;s3d7;s5d6;d4s7;;s9;s14;s15;s8s16;s17;s13;s13s18;d13;;;s10;s11s12d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;/rC:-3.4746,-1.0101,0;.8679,1.5135,0;-3.4703,-2.0101,0;-2.6048,-.5063,0;0,1.0057,0;.8679,-.4978,0;-1.7351,-2.0076,0;1.7358,1.0057,0;1.7371,0,0;-2.6049,-2.5114,0;;-1.7306,-1.0025,0;1.6482,3.9806,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;1.9555,2.276,0;1.0025,4.7442,0;1.3098,3.0396,0;2.6324,4.158,0;-.3641,-1.3665,0;-1.3665,.3641,0;-2.605,-3.5114,0;-.8653,-.5012,0;-3.9083,-.7614,0;.8679,2.0135,0;-3.9029,-2.2607,0;-2.607,-.0063,0;-.4337,1.2544,0;.8677,-.9978,0;-1.3025,-2.2583,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;2.3373,2.5988,0;1.5737,1.9531,0;1.1717,5.2146,0;.5105,4.6555,0;.8177,2.9509,0;
Duplicates	DB16214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16214.sdf