CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104140 (4278)

Formula C₂₂H₂₂N₂O₂S

MW 378.49

InChIKey GFLVJKBEKVGJTQ-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.5802

PSA 58.65

MR 111.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.22007

PM7_Total_Energy_ev -4137.49238

PM7_Electronic_Energy_ev -34276.08703

PM7_Dipole_Debye 7.17557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 387.6

PM7_COSMO_Volue_cubic_ang 475.53

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.5997851298775605

OPENEYE_Name ~{N}-[4-(1-phenylvinyl)phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(cc1)C(=C)c2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N(c1ccc(cc1)C(=C)c1ccccc1)Cc1cccnc1

InChI 1/C22H22N2O2S/c1-3-27(25,26)24(17-19-8-7-15-23-16-19)22-13-11-21(12-14-22)18(2)20-9-5-4-6-10-20/h4-16H,2-3,17H2,1H3

InChI_3D 1S/C22H22N2O2S/c1-3-27(25,26)24(17-19-8-7-15-23-16-19)22-13-11-21(12-14-22)18(2)20-9-5-4-6-10-20/h4-16H,2-3,17H2,1H3

AuxInfo 1/0/N:20,18,22,1,2,3,4,9,5,6,7,8,10,11,12,13,21,19,16,14,15,17,23,24,25,26,27/E:(5,6)(9,10)(11,12)(13,14)(25,26)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;s4;;d5s6;s7d8;s9d13;s10d11;;s14s15d18;;s16;s20;d12s13;s17s21;;;s22s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s20;s20;s20;s21;s21;s22;s22;/rC:9.978,-.0157,0;9.1127,-.517,0;9.9824,.9843,0;-.8675,.4975,0;8.2429,-.0131,0;9.1126,1.4882,0;4.9936,1.8742,0;5.8589,.3704,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;8.2384,.992,0;5.8574,1.3705,0;.8675,.4975,0;4.1149,.3678,0;6.7256,2.8692,0;6.7242,1.8692,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;2.5966,-1.505,0;10.4107,-.2663,0;9.1127,-1.017,0;10.4161,1.2331,0;-1.3001,.2469,0;7.8103,-.2638,0;9.1148,1.9882,0;4.995,2.3742,0;6.2919,.1204,0;0,-.5,0;3.6904,1.6248,0;4.9884,-.6309,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.293,3.1198,0;7.159,3.1186,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104140

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104140.sdf

Formula	C₂₂H₂₂N₂O₂S
MW	378.49
InChIKey	GFLVJKBEKVGJTQ-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.5802
PSA	58.65
MR	111.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.22007
PM7_Total_Energy_ev	-4137.49238
PM7_Electronic_Energy_ev	-34276.08703
PM7_Dipole_Debye	7.17557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	387.6
PM7_COSMO_Volue_cubic_ang	475.53
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.5997851298775605
OPENEYE_Name	~{N}-[4-(1-phenylvinyl)phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)C(=C)c2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1ccc(cc1)C(=C)c1ccccc1)Cc1cccnc1
InChI	1/C22H22N2O2S/c1-3-27(25,26)24(17-19-8-7-15-23-16-19)22-13-11-21(12-14-22)18(2)20-9-5-4-6-10-20/h4-16H,2-3,17H2,1H3
InChI_3D	1S/C22H22N2O2S/c1-3-27(25,26)24(17-19-8-7-15-23-16-19)22-13-11-21(12-14-22)18(2)20-9-5-4-6-10-20/h4-16H,2-3,17H2,1H3
AuxInfo	1/0/N:20,18,22,1,2,3,4,9,5,6,7,8,10,11,12,13,21,19,16,14,15,17,23,24,25,26,27/E:(5,6)(9,10)(11,12)(13,14)(25,26)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;s4;;d5s6;s7d8;s9d13;s10d11;;s14s15d18;;s16;s20;d12s13;s17s21;;;s22s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s20;s20;s20;s21;s21;s22;s22;/rC:9.978,-.0157,0;9.1127,-.517,0;9.9824,.9843,0;-.8675,.4975,0;8.2429,-.0131,0;9.1126,1.4882,0;4.9936,1.8742,0;5.8589,.3704,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;8.2384,.992,0;5.8574,1.3705,0;.8675,.4975,0;4.1149,.3678,0;6.7256,2.8692,0;6.7242,1.8692,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;2.5966,-1.505,0;10.4107,-.2663,0;9.1127,-1.017,0;10.4161,1.2331,0;-1.3001,.2469,0;7.8103,-.2638,0;9.1148,1.9882,0;4.995,2.3742,0;6.2919,.1204,0;0,-.5,0;3.6904,1.6248,0;4.9884,-.6309,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.293,3.1198,0;7.159,3.1186,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104140.sdf