CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104191 (4335)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey CMVOXBANCLVCTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.0977

PSA 67.88

MR 107.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.889

PM7_Total_Energy_ev -4310.14538

PM7_Electronic_Energy_ev -35381.20769

PM7_Dipole_Debye 7.29489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 390.38

PM7_COSMO_Volue_cubic_ang 459.55

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 2.5774203629032257

OPENEYE_Name ~{N}-[3-(phenoxymethyl)phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(cc1)OCc2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)COc1ccccc1)Cc1cccnc1

InChI 1/C21H22N2O3S/c1-2-27(24,25)23(16-19-9-7-13-22-15-19)20-10-6-8-18(14-20)17-26-21-11-4-3-5-12-21/h3-15H,2,16-17H2,1H3

InChI_3D 1S/C21H22N2O3S/c1-2-27(24,25)23(16-19-9-7-13-22-15-19)20-10-6-8-18(14-20)17-26-21-11-4-3-5-12-21/h3-15H,2,16-17H2,1H3

AuxInfo 1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,12,11,13,19,20,14,15,16,17,22,23,24,25,26,27/E:(4,5)(11,12)(24,25)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;;s5;;s6d11;s7d13;d8s11;d9s10;;s15;s14;s18;d12s13;s16s19;;;s17s20;s21s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:10.198,.8756,0;9.3334,1.3782,0;10.2009,-.1244,0;4.9936,1.8742,0;-.8675,.4975,0;5.8574,1.3705,0;;4.1223,1.3729,0;8.4629,.8756,0;9.3304,-.627,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;8.457,-.1296,0;2.5937,-3.505,0;1.7328,-.0038,0;6.7249,-.1296,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;7.5909,-.6296,0;2.5966,-1.505,0;10.631,1.1256,0;9.3341,1.8782,0;10.6343,-.3738,0;4.995,2.3742,0;-1.3001,.2469,0;6.2908,1.6198,0;0,-.5,0;3.6904,1.6248,0;8.0306,1.1268,0;9.3319,-1.127,0;4.9884,-.6309,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;6.4749,-.5626,0;6.9749,.3034,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104191

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104191.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	CMVOXBANCLVCTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.0977
PSA	67.88
MR	107.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.889
PM7_Total_Energy_ev	-4310.14538
PM7_Electronic_Energy_ev	-35381.20769
PM7_Dipole_Debye	7.29489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	390.38
PM7_COSMO_Volue_cubic_ang	459.55
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	2.5774203629032257
OPENEYE_Name	~{N}-[3-(phenoxymethyl)phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)OCc2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)COc1ccccc1)Cc1cccnc1
InChI	1/C21H22N2O3S/c1-2-27(24,25)23(16-19-9-7-13-22-15-19)20-10-6-8-18(14-20)17-26-21-11-4-3-5-12-21/h3-15H,2,16-17H2,1H3
InChI_3D	1S/C21H22N2O3S/c1-2-27(24,25)23(16-19-9-7-13-22-15-19)20-10-6-8-18(14-20)17-26-21-11-4-3-5-12-21/h3-15H,2,16-17H2,1H3
AuxInfo	1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,12,11,13,19,20,14,15,16,17,22,23,24,25,26,27/E:(4,5)(11,12)(24,25)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;;s5;;s6d11;s7d13;d8s11;d9s10;;s15;s14;s18;d12s13;s16s19;;;s17s20;s21s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:10.198,.8756,0;9.3334,1.3782,0;10.2009,-.1244,0;4.9936,1.8742,0;-.8675,.4975,0;5.8574,1.3705,0;;4.1223,1.3729,0;8.4629,.8756,0;9.3304,-.627,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;8.457,-.1296,0;2.5937,-3.505,0;1.7328,-.0038,0;6.7249,-.1296,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;7.5909,-.6296,0;2.5966,-1.505,0;10.631,1.1256,0;9.3341,1.8782,0;10.6343,-.3738,0;4.995,2.3742,0;-1.3001,.2469,0;6.2908,1.6198,0;0,-.5,0;3.6904,1.6248,0;8.0306,1.1268,0;9.3319,-1.127,0;4.9884,-.6309,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;6.4749,-.5626,0;6.9749,.3034,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104191.sdf