CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103973_s0 (4092)

Formula C₁₅H₂₀N₂O₅S

MW 340.39

InChIKey IYSIMYDDLYOVGU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.2611

PSA 93.09

MR 87.4817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.80943

PM7_Total_Energy_ev -4137.20609

PM7_Electronic_Energy_ev -30183.54675

PM7_Dipole_Debye 7.22215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 341.13

PM7_COSMO_Volue_cubic_ang 383.3

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.860203290511607

OPENEYE_Name ~{N}-[4-[[(1~{S},7~{R})-4,4-dimethyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl]sulfonyl]phenyl]acetamide

SMILES c1cc(ccc1NC(=O)C)S(=O)(=O)N2C3C2COC(OC3)(C)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COC(OC2)(C)C

InChI 1/C15H20N2O5S/c1-10(18)16-11-4-6-12(7-5-11)23(19,20)17-13-8-21-15(2,3)22-9-14(13)17/h4-7,13-14H,8-9H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H20N2O5S/c1-10(18)16-11-4-6-12(7-5-11)23(19,20)17-13-8-21-15(2,3)22-9-14(13)17/h4-7,13-14H,8-9H2,1-3H3,(H,16,18)/t13-,14+,17+

AuxInfo 1/1/N:13,14,15,1,2,3,4,8,9,7,5,6,10,11,12,17,16,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(13,14)(19,20)(21,22)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9s10;;s7;s12;s12;s10s11;s5s7;d7;;;s8s12;s9s12;s6s16d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:6.5727,-.8789,0;6.5783,.8561,0;5.5675,-.8756,0;5.5731,.8594,0;7.073,-.013,0;5.0626,-.0065,0;8.5702,-.8839,0;1.4085,-1.124,0;1.4134,1.1294,0;2.195,-.4972,0;2.1981,.5029,0;;9.5702,-.8871,0;-1.3701,-1.0887,0;-1.3686,1.0906,0;3.0626,0,0;8.073,-.0162,0;8.0674,-1.7483,0;4.0594,-1.0032,0;4.0658,.9968,0;.4312,-.9044,0;.4335,.9059,0;4.0626,-.0032,0;6.8219,-1.3123,0;6.8303,1.2879,0;5.3173,-1.3086,0;5.3258,1.2939,0;1.7997,-1.4354,0;1.1925,-1.5749,0;1.1966,1.5799,0;1.8044,1.441,0;1.7449,-.2795,0;2.4806,.9155,0;9.5685,-1.3871,0;9.5718,-.3871,0;10.0702,-.8888,0;-1.6812,-.6972,0;-1.7616,-1.3997,0;-1.0591,-1.4801,0;-1.6802,.6996,0;-1.7596,1.4022,0;-1.057,1.4817,0;8.3244,.4159,0;

Duplicates CHEMBL103973_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103973_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103973_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103973_s0.sdf

Formula	C₁₅H₂₀N₂O₅S
MW	340.39
InChIKey	IYSIMYDDLYOVGU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.2611
PSA	93.09
MR	87.4817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.80943
PM7_Total_Energy_ev	-4137.20609
PM7_Electronic_Energy_ev	-30183.54675
PM7_Dipole_Debye	7.22215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	341.13
PM7_COSMO_Volue_cubic_ang	383.3
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.860203290511607
OPENEYE_Name	~{N}-[4-[[(1~{S},7~{R})-4,4-dimethyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl]sulfonyl]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)C)S(=O)(=O)N2C3C2COC(OC3)(C)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COC(OC2)(C)C
InChI	1/C15H20N2O5S/c1-10(18)16-11-4-6-12(7-5-11)23(19,20)17-13-8-21-15(2,3)22-9-14(13)17/h4-7,13-14H,8-9H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H20N2O5S/c1-10(18)16-11-4-6-12(7-5-11)23(19,20)17-13-8-21-15(2,3)22-9-14(13)17/h4-7,13-14H,8-9H2,1-3H3,(H,16,18)/t13-,14+,17+
AuxInfo	1/1/N:13,14,15,1,2,3,4,8,9,7,5,6,10,11,12,17,16,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(13,14)(19,20)(21,22)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9s10;;s7;s12;s12;s10s11;s5s7;d7;;;s8s12;s9s12;s6s16d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:6.5727,-.8789,0;6.5783,.8561,0;5.5675,-.8756,0;5.5731,.8594,0;7.073,-.013,0;5.0626,-.0065,0;8.5702,-.8839,0;1.4085,-1.124,0;1.4134,1.1294,0;2.195,-.4972,0;2.1981,.5029,0;;9.5702,-.8871,0;-1.3701,-1.0887,0;-1.3686,1.0906,0;3.0626,0,0;8.073,-.0162,0;8.0674,-1.7483,0;4.0594,-1.0032,0;4.0658,.9968,0;.4312,-.9044,0;.4335,.9059,0;4.0626,-.0032,0;6.8219,-1.3123,0;6.8303,1.2879,0;5.3173,-1.3086,0;5.3258,1.2939,0;1.7997,-1.4354,0;1.1925,-1.5749,0;1.1966,1.5799,0;1.8044,1.441,0;1.7449,-.2795,0;2.4806,.9155,0;9.5685,-1.3871,0;9.5718,-.3871,0;10.0702,-.8888,0;-1.6812,-.6972,0;-1.7616,-1.3997,0;-1.0591,-1.4801,0;-1.6802,.6996,0;-1.7596,1.4022,0;-1.057,1.4817,0;8.3244,.4159,0;
Duplicates	CHEMBL103973_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103973_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103973_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103973_s0.sdf