CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102747 (2870)

Formula C₁₃H₁₆N₂O₅S

MW 312.34

InChIKey AEDPBBOGLHONFN-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 -0.27

logP 1.4825

PSA 93.09

MR 77.8297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.86429

PM7_Total_Energy_ev -3836.97131

PM7_Electronic_Energy_ev -25935.2059

PM7_Dipole_Debye 7.61338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 308

PM7_COSMO_Volue_cubic_ang 340.79

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 2.909402480270575

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

SMILES c1cc(ccc1NC(=O)C)S(=O)(=O)N2C3C2COCOC3

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COCOC2

InChI 1/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)/t12-,13+,15+

AuxInfo 1/1/N:13,1,2,3,4,8,9,10,7,5,6,11,12,15,14,16,17,18,19,20,21/E:(2,3)(4,5)(6,7)(12,13)(17,18)(19,20)/F:m/E:m/CRV:21.6/rA:37cCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s8;s9s11;s7;s11s12;s5s7;d7;;;s8s10;s9s10;s6s14d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s15;/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;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;-.3915,-.3111,0;-.391,.3116,0;1.7449,-.2795,0;2.4806,.9155,0;9.5685,-1.3871,0;9.5718,-.3871,0;10.0702,-.8888,0;8.3244,.4159,0;

Duplicates CHEMBL102747

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102747.sdf

Formula	C₁₃H₁₆N₂O₅S
MW	312.34
InChIKey	AEDPBBOGLHONFN-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	-0.27
logP	1.4825
PSA	93.09
MR	77.8297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.86429
PM7_Total_Energy_ev	-3836.97131
PM7_Electronic_Energy_ev	-25935.2059
PM7_Dipole_Debye	7.61338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	308
PM7_COSMO_Volue_cubic_ang	340.79
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	2.909402480270575
OPENEYE_Name	~{N}-[4-[[(1~{R},7~{S})-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl]sulfonyl]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)C)S(=O)(=O)N2C3C2COCOC3
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COCOC2
InChI	1/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)/t12-,13+,15+
AuxInfo	1/1/N:13,1,2,3,4,8,9,10,7,5,6,11,12,15,14,16,17,18,19,20,21/E:(2,3)(4,5)(6,7)(12,13)(17,18)(19,20)/F:m/E:m/CRV:21.6/rA:37cCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s8;s9s11;s7;s11s12;s5s7;d7;;;s8s10;s9s10;s6s14d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s15;/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;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;-.3915,-.3111,0;-.391,.3116,0;1.7449,-.2795,0;2.4806,.9155,0;9.5685,-1.3871,0;9.5718,-.3871,0;10.0702,-.8888,0;8.3244,.4159,0;
Duplicates	CHEMBL102747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102747.sdf