CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194883 (2537533)

Formula C₁₄H₁₉NO₂S₂

MW 297.43

InChIKey YHYAAMWVCSUWGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.3228

PSA 82.79

MR 77.1357

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.83218

PM7_Total_Energy_ev -3106.61991

PM7_Electronic_Energy_ev -23555.12411

PM7_Dipole_Debye 6.36926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 275.71

PM7_COSMO_Volue_cubic_ang 337.1

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 3.1479013282732446

OPENEYE_Name ~{N}-(2-adamantyl)thiophene-2-sulfonamide

SMILES c1cc(sc1)S(=O)(=O)NC2C3CC4CC(C3)CC2C4

Canonical_SMILES O=S(=O)(c1cccs1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C14H19NO2S2/c16-19(17,13-2-1-3-18-13)15-14-11-5-9-4-10(7-11)8-12(14)6-9/h1-3,9-12,14-15H,4-8H2

InChI_3D 1S/C14H19NO2S2/c16-19(17,13-2-1-3-18-13)15-14-11-5-9-4-10(7-11)8-12(14)6-9/h1-3,9-12,14-15H,4-8H2/t9-,10+,11-,12+,14-

AuxInfo 1/0/N:1,2,3,5,6,7,8,9,10,11,12,13,4,14,15,16,17,18,19/E:(5,6,7,8)(9,10)(11,12)(16,17)/CRV:19.6/rA:38nCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;;s5s6s7;s5s8s9;s6s8;s7s9;s12s13;s14;;;s3s4;s4s15d16d17;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.8775,.3232,0;6.2041,-.8773,0;6.2143,.9416,0;6.0725,-.1774,0;6.1057,1.51,0;6.824,-.0054,0;6.6754,.6204,0;5.1102,-.5092,0;5.1245,1.2711,0;4.5151,.3944,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;8.1779,-.0765,0;8.1534,.7403,0;5.9992,-1.3334,0;6.638,-1.1258,0;6.6944,1.0815,0;6.2168,1.4416,0;6.0753,-.6774,0;6.547,-.3351,0;6.5539,1.7317,0;5.9347,1.9798,0;7.1176,-.4101,0;6.9667,1.0268,0;4.805,-.9053,0;4.8417,1.6834,0;4.1357,.0687,0;3.3209,2.0561,0;

Duplicates CHEMBL5194883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194883.sdf

Formula	C₁₄H₁₉NO₂S₂
MW	297.43
InChIKey	YHYAAMWVCSUWGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.3228
PSA	82.79
MR	77.1357
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.83218
PM7_Total_Energy_ev	-3106.61991
PM7_Electronic_Energy_ev	-23555.12411
PM7_Dipole_Debye	6.36926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	275.71
PM7_COSMO_Volue_cubic_ang	337.1
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	3.1479013282732446
OPENEYE_Name	~{N}-(2-adamantyl)thiophene-2-sulfonamide
SMILES	c1cc(sc1)S(=O)(=O)NC2C3CC4CC(C3)CC2C4
Canonical_SMILES	O=S(=O)(c1cccs1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C14H19NO2S2/c16-19(17,13-2-1-3-18-13)15-14-11-5-9-4-10(7-11)8-12(14)6-9/h1-3,9-12,14-15H,4-8H2
InChI_3D	1S/C14H19NO2S2/c16-19(17,13-2-1-3-18-13)15-14-11-5-9-4-10(7-11)8-12(14)6-9/h1-3,9-12,14-15H,4-8H2/t9-,10+,11-,12+,14-
AuxInfo	1/0/N:1,2,3,5,6,7,8,9,10,11,12,13,4,14,15,16,17,18,19/E:(5,6,7,8)(9,10)(11,12)(16,17)/CRV:19.6/rA:38nCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;;s5s6s7;s5s8s9;s6s8;s7s9;s12s13;s14;;;s3s4;s4s15d16d17;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.8775,.3232,0;6.2041,-.8773,0;6.2143,.9416,0;6.0725,-.1774,0;6.1057,1.51,0;6.824,-.0054,0;6.6754,.6204,0;5.1102,-.5092,0;5.1245,1.2711,0;4.5151,.3944,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;8.1779,-.0765,0;8.1534,.7403,0;5.9992,-1.3334,0;6.638,-1.1258,0;6.6944,1.0815,0;6.2168,1.4416,0;6.0753,-.6774,0;6.547,-.3351,0;6.5539,1.7317,0;5.9347,1.9798,0;7.1176,-.4101,0;6.9667,1.0268,0;4.805,-.9053,0;4.8417,1.6834,0;4.1357,.0687,0;3.3209,2.0561,0;
Duplicates	CHEMBL5194883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194883.sdf