CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193956 (2536513)

Formula C₁₈H₁₅NO₃S

MW 325.38

InChIKey HINAEAODDLRXIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.5389

PSA 54.99

MR 89.122

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.48964

PM7_Total_Energy_ev -3658.07662

PM7_Electronic_Energy_ev -25044.5725

PM7_Dipole_Debye 4.664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 352.93

PM7_COSMO_Volue_cubic_ang 390.2

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.0534291262135924

OPENEYE_Name ~{N}-ethynyl-4-[(4-ethynylphenoxy)methyl]-~{N}-methyl-benzenesulfonamide

SMILES C#Cc1ccc(cc1)OCc2ccc(cc2)S(=O)(=O)N(C#C)C

Canonical_SMILES C#Cc1ccc(cc1)OCc1ccc(cc1)S(=O)(=O)N(C#C)C

InChI 1/C18H15NO3S/c1-4-15-6-10-17(11-7-15)22-14-16-8-12-18(13-9-16)23(20,21)19(3)5-2/h1-2,6-13H,14H2,3H3

InChI_3D 1S/C18H15NO3S/c1-4-15-6-10-17(11-7-15)22-14-16-8-12-18(13-9-16)23(20,21)19(3)5-2/h1-2,6-13H,14H2,3H3

AuxInfo 1/0/N:1,2,17,3,4,5,6,7,8,9,10,11,12,18,13,14,15,16,19,20,21,22,23/E:(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;t1;t2;;;;;d5;s6;d7;s8;s3s5d6;s7d8;s9d10;s11d12;;s14;s4s17;;;s15s18;s16s19d20d21;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;/rC:0,-2,0;-6.9372,5.0156,0;0,-1,0;-6.0712,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-2.5966,3.5079,0;-1.7291,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,4.0105,0;-2.5997,5.513,0;;-1.7321,4.0104,0;0,2.0104,0;-3.4731,5.0156,0;-5.2052,7.0156,0;-.866,3.5104,0;-5.2052,6.0156,0;-4.8391,4.6496,0;-3.8391,6.3816,0;0,3.0104,0;-4.3391,5.5156,0;0,-2.5,0;-7.3702,4.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5959,3.0079,0;-1.2958,5.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8995,3.7592,0;-2.5982,6.013,0;-5.7052,7.0156,0;-4.7052,7.0156,0;-5.2052,7.5156,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5193956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193956.sdf

Formula	C₁₈H₁₅NO₃S
MW	325.38
InChIKey	HINAEAODDLRXIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.5389
PSA	54.99
MR	89.122
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.48964
PM7_Total_Energy_ev	-3658.07662
PM7_Electronic_Energy_ev	-25044.5725
PM7_Dipole_Debye	4.664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	352.93
PM7_COSMO_Volue_cubic_ang	390.2
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.0534291262135924
OPENEYE_Name	~{N}-ethynyl-4-[(4-ethynylphenoxy)methyl]-~{N}-methyl-benzenesulfonamide
SMILES	C#Cc1ccc(cc1)OCc2ccc(cc2)S(=O)(=O)N(C#C)C
Canonical_SMILES	C#Cc1ccc(cc1)OCc1ccc(cc1)S(=O)(=O)N(C#C)C
InChI	1/C18H15NO3S/c1-4-15-6-10-17(11-7-15)22-14-16-8-12-18(13-9-16)23(20,21)19(3)5-2/h1-2,6-13H,14H2,3H3
InChI_3D	1S/C18H15NO3S/c1-4-15-6-10-17(11-7-15)22-14-16-8-12-18(13-9-16)23(20,21)19(3)5-2/h1-2,6-13H,14H2,3H3
AuxInfo	1/0/N:1,2,17,3,4,5,6,7,8,9,10,11,12,18,13,14,15,16,19,20,21,22,23/E:(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;t1;t2;;;;;d5;s6;d7;s8;s3s5d6;s7d8;s9d10;s11d12;;s14;s4s17;;;s15s18;s16s19d20d21;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;/rC:0,-2,0;-6.9372,5.0156,0;0,-1,0;-6.0712,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-2.5966,3.5079,0;-1.7291,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,4.0105,0;-2.5997,5.513,0;;-1.7321,4.0104,0;0,2.0104,0;-3.4731,5.0156,0;-5.2052,7.0156,0;-.866,3.5104,0;-5.2052,6.0156,0;-4.8391,4.6496,0;-3.8391,6.3816,0;0,3.0104,0;-4.3391,5.5156,0;0,-2.5,0;-7.3702,4.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5959,3.0079,0;-1.2958,5.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8995,3.7592,0;-2.5982,6.013,0;-5.7052,7.0156,0;-4.7052,7.0156,0;-5.2052,7.5156,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5193956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193956.sdf