CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185622 (2527422)

Formula C₁₈H₁₅NO₂S

MW 309.38

InChIKey OHYLZHXBMXTGOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 3.6868

PSA 45.76

MR 87.596

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.71005

PM7_Total_Energy_ev -3363.64806

PM7_Electronic_Energy_ev -23288.83017

PM7_Dipole_Debye 6.43946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 339.33

PM7_COSMO_Volue_cubic_ang 374.61

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.6440000308680083

OPENEYE_Name ~{N}-[2-(4-ethynylphenyl)ethynyl]-~{N},4-dimethyl-benzenesulfonamide

SMILES C#Cc1ccc(cc1)C#CN(C)S(=O)(=O)c2ccc(cc2)C

Canonical_SMILES C#Cc1ccc(cc1)C#CN(S(=O)(=O)c1ccc(cc1)C)C

InChI 1/C18H15NO2S/c1-4-16-7-9-17(10-8-16)13-14-19(3)22(20,21)18-11-5-15(2)6-12-18/h1,5-12H,2-3H3

InChI_3D 1S/C18H15NO2S/c1-4-16-7-9-17(10-8-16)13-14-19(3)22(20,21)18-11-5-15(2)6-12-18/h1,5-12H,2-3H3

AuxInfo 1/0/N:1,17,18,2,9,10,5,6,7,8,11,12,3,4,15,13,14,16,19,20,21,22/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:22.6/rA:37cCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:t1;;t3;;;d5;s6;;;d9;s10;s2s5d6;s3s7d8;s9d10;s11d12;s15;;s4s18;;;s16s19d20d21;s1;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;/rC:0,-2,0;0,-1,0;0,3.0104,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,7.5181,0;3.476,6.0156,0;1.738,7.0155,0;2.6055,5.513,0;;0,2.0104,0;3.4731,7.0156,0;1.7321,6.0104,0;4.3391,7.5156,0;-.866,5.5104,0;0,5.0104,0;.366,6.3764,0;1.366,4.6444,0;.866,5.5104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,8.0181,0;3.9094,5.7662,0;1.3057,7.2668,0;2.607,5.013,0;4.5891,7.0826,0;4.0891,7.9486,0;4.7721,7.7656,0;-1.116,5.0774,0;-.616,5.9434,0;-1.299,5.7604,0;

Duplicates CHEMBL5185622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185622.sdf

Formula	C₁₈H₁₅NO₂S
MW	309.38
InChIKey	OHYLZHXBMXTGOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	3.6868
PSA	45.76
MR	87.596
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.71005
PM7_Total_Energy_ev	-3363.64806
PM7_Electronic_Energy_ev	-23288.83017
PM7_Dipole_Debye	6.43946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	339.33
PM7_COSMO_Volue_cubic_ang	374.61
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.6440000308680083
OPENEYE_Name	~{N}-[2-(4-ethynylphenyl)ethynyl]-~{N},4-dimethyl-benzenesulfonamide
SMILES	C#Cc1ccc(cc1)C#CN(C)S(=O)(=O)c2ccc(cc2)C
Canonical_SMILES	C#Cc1ccc(cc1)C#CN(S(=O)(=O)c1ccc(cc1)C)C
InChI	1/C18H15NO2S/c1-4-16-7-9-17(10-8-16)13-14-19(3)22(20,21)18-11-5-15(2)6-12-18/h1,5-12H,2-3H3
InChI_3D	1S/C18H15NO2S/c1-4-16-7-9-17(10-8-16)13-14-19(3)22(20,21)18-11-5-15(2)6-12-18/h1,5-12H,2-3H3
AuxInfo	1/0/N:1,17,18,2,9,10,5,6,7,8,11,12,3,4,15,13,14,16,19,20,21,22/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:22.6/rA:37cCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:t1;;t3;;;d5;s6;;;d9;s10;s2s5d6;s3s7d8;s9d10;s11d12;s15;;s4s18;;;s16s19d20d21;s1;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;/rC:0,-2,0;0,-1,0;0,3.0104,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,7.5181,0;3.476,6.0156,0;1.738,7.0155,0;2.6055,5.513,0;;0,2.0104,0;3.4731,7.0156,0;1.7321,6.0104,0;4.3391,7.5156,0;-.866,5.5104,0;0,5.0104,0;.366,6.3764,0;1.366,4.6444,0;.866,5.5104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,8.0181,0;3.9094,5.7662,0;1.3057,7.2668,0;2.607,5.013,0;4.5891,7.0826,0;4.0891,7.9486,0;4.7721,7.7656,0;-1.116,5.0774,0;-.616,5.9434,0;-1.299,5.7604,0;
Duplicates	CHEMBL5185622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185622.sdf