CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104562 (4741)

Formula C₂₃H₂₆N₂O₄S

MW 426.53

InChIKey PDVZRTWLUGCWTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.9384

PSA 76.99

MR 122.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.94305

PM7_Total_Energy_ev -4905.21842

PM7_Electronic_Energy_ev -41458.07701

PM7_Dipole_Debye 3.94627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 426.53

PM7_COSMO_Volue_cubic_ang 500.76

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.532056436061227

OPENEYE_Name [1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1ccc2c(c1)c(c(n2CCN3CCS(=O)(=O)CC3)C)C(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCS(=O)(=O)CC1

InChI 1/C23H26N2O4S/c1-17-22(23(26)18-7-9-19(29-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-30(27,28)16-14-24/h3-10H,11-16H2,1-2H3

InChI_3D 1S/C23H26N2O4S/c1-17-22(23(26)18-7-9-19(29-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-30(27,28)16-14-24/h3-10H,11-16H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,6,4,5,7,8,23,22,16,17,18,19,14,10,13,9,12,11,15,25,24,26,27,28,29,30/E:(7,8)(9,10)(13,14)(15,16)(27,28)/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;;s16;s17;s14;;;s22;s12s14s22;s16s17s23;d15;;;s13s21;s18s19d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;8.3283,-1.5104,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;3.8656,7.0085,0;5.0911,6.6104,0;7.6591,-2.2535,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL104562

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104562.sdf

Formula	C₂₃H₂₆N₂O₄S
MW	426.53
InChIKey	PDVZRTWLUGCWTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.9384
PSA	76.99
MR	122.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.94305
PM7_Total_Energy_ev	-4905.21842
PM7_Electronic_Energy_ev	-41458.07701
PM7_Dipole_Debye	3.94627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	426.53
PM7_COSMO_Volue_cubic_ang	500.76
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.532056436061227
OPENEYE_Name	[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1ccc2c(c1)c(c(n2CCN3CCS(=O)(=O)CC3)C)C(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCS(=O)(=O)CC1
InChI	1/C23H26N2O4S/c1-17-22(23(26)18-7-9-19(29-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-30(27,28)16-14-24/h3-10H,11-16H2,1-2H3
InChI_3D	1S/C23H26N2O4S/c1-17-22(23(26)18-7-9-19(29-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-30(27,28)16-14-24/h3-10H,11-16H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,6,4,5,7,8,23,22,16,17,18,19,14,10,13,9,12,11,15,25,24,26,27,28,29,30/E:(7,8)(9,10)(13,14)(15,16)(27,28)/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;;s16;s17;s14;;;s22;s12s14s22;s16s17s23;d15;;;s13s21;s18s19d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;8.3283,-1.5104,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;3.8656,7.0085,0;5.0911,6.6104,0;7.6591,-2.2535,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL104562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104562.sdf