CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185726 (2527523)

Formula C₁₉H₂₅NO₃S

MW 347.47

InChIKey WIMBDKDMHIRVFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 5

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 4.55

logP 5.3413

PSA 54.99

MR 99.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.13639

PM7_Total_Energy_ev -3920.0521

PM7_Electronic_Energy_ev -33206.64139

PM7_Dipole_Debye 6.36067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 344.82

PM7_COSMO_Volue_cubic_ang 435.96

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.4299437529356505

OPENEYE_Name 5-isopropyl-2-methoxy-~{N},4-dimethyl-~{N}-(p-tolyl)benzenesulfonamide

SMILES c1cc(ccc1C)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)N(c1ccc(cc1)C)C)C(C)C

InChI 1/C19H25NO3S/c1-13(2)17-12-19(18(23-6)11-15(17)4)24(21,22)20(5)16-9-7-14(3)8-10-16/h7-13H,1-6H3

InChI_3D 1S/C19H25NO3S/c1-13(2)17-12-19(18(23-6)11-15(17)4)24(21,22)20(5)16-9-7-14(3)8-10-16/h7-13H,1-6H3

AuxInfo 1/0/N:15,16,13,14,17,18,1,2,3,4,5,6,19,7,8,10,9,11,12,20,21,22,23,24/E:(1,2)(7,8)(9,10)(21,22)/CRV:24.6/rA:49cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;;;;;s9s15s16;s10s17;;;s11s18;s12s20d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,4.0156,0;1.738,5.0155,0;;3.4731,5.0156,0;2.6085,5.5181,0;0,2.0104,0;2.6055,3.513,0;1.7321,4.0104,0;0,-1,0;4.3391,5.5156,0;1.611,7.2696,0;2.6125,8.2681,0;-.866,3.5104,0;3.4759,2.0155,0;2.611,7.2681,0;0,3.0104,0;.366,4.3764,0;1.366,2.6444,0;2.6084,2.513,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,3.7662,0;1.3057,5.2668,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.0891,5.9486,0;4.5891,5.0826,0;4.7721,5.7656,0;1.6118,7.7696,0;1.6103,6.7696,0;1.111,7.2703,0;3.1125,8.2674,0;2.1125,8.2689,0;2.6132,8.7681,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.2272,1.5818,0;3.7247,2.4493,0;3.9097,1.7668,0;3.111,7.2674,0;

Duplicates CHEMBL5185726

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185726.sdf

Formula	C₁₉H₂₅NO₃S
MW	347.47
InChIKey	WIMBDKDMHIRVFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	5
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	4.55
logP	5.3413
PSA	54.99
MR	99.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.13639
PM7_Total_Energy_ev	-3920.0521
PM7_Electronic_Energy_ev	-33206.64139
PM7_Dipole_Debye	6.36067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	344.82
PM7_COSMO_Volue_cubic_ang	435.96
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.4299437529356505
OPENEYE_Name	5-isopropyl-2-methoxy-~{N},4-dimethyl-~{N}-(p-tolyl)benzenesulfonamide
SMILES	c1cc(ccc1C)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)N(c1ccc(cc1)C)C)C(C)C
InChI	1/C19H25NO3S/c1-13(2)17-12-19(18(23-6)11-15(17)4)24(21,22)20(5)16-9-7-14(3)8-10-16/h7-13H,1-6H3
InChI_3D	1S/C19H25NO3S/c1-13(2)17-12-19(18(23-6)11-15(17)4)24(21,22)20(5)16-9-7-14(3)8-10-16/h7-13H,1-6H3
AuxInfo	1/0/N:15,16,13,14,17,18,1,2,3,4,5,6,19,7,8,10,9,11,12,20,21,22,23,24/E:(1,2)(7,8)(9,10)(21,22)/CRV:24.6/rA:49cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;;;;;s9s15s16;s10s17;;;s11s18;s12s20d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,4.0156,0;1.738,5.0155,0;;3.4731,5.0156,0;2.6085,5.5181,0;0,2.0104,0;2.6055,3.513,0;1.7321,4.0104,0;0,-1,0;4.3391,5.5156,0;1.611,7.2696,0;2.6125,8.2681,0;-.866,3.5104,0;3.4759,2.0155,0;2.611,7.2681,0;0,3.0104,0;.366,4.3764,0;1.366,2.6444,0;2.6084,2.513,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,3.7662,0;1.3057,5.2668,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.0891,5.9486,0;4.5891,5.0826,0;4.7721,5.7656,0;1.6118,7.7696,0;1.6103,6.7696,0;1.111,7.2703,0;3.1125,8.2674,0;2.1125,8.2689,0;2.6132,8.7681,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.2272,1.5818,0;3.7247,2.4493,0;3.9097,1.7668,0;3.111,7.2674,0;
Duplicates	CHEMBL5185726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185726.sdf