CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107726_s0_p7_t0 (8264)

Formula C₁₄H₁₈N₃O₂S₂

MW 324.44

InChIKey WUORGBOMIUNTNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.5339

PSA 104.57

MR 95.2277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.81125

PM7_Total_Energy_ev -3426.54399

PM7_Electronic_Energy_ev -24966.84774

PM7_Dipole_Debye 17.87072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.853

PM7_LUMO_Energy_ev -8.676

PM7_COSMO_Area_square_ang 304.71

PM7_COSMO_Volue_cubic_ang 355.37

PM7_Electron_Affinity_ev 8.676

PM7_Ionization_Energy_ev 11.853

PM7_Energy_Gap_ev 3.177

PM7_Global_Hardness_ev 1.5885

PM7_Global_Softness_ev 0.6295247088448221

PM7_Chemical_Potential_ev -10.2645

PM7_Electronigativity_ev 10.2645

PM7_Back_Donation_Energy_ev -0.397125

PM7_Electrophilicity_ev 33.16334915014164

OPENEYE_Name ~{N}-[(4~{S})-4-imidazol-4-ylium-4-ylthiochroman-8-yl]ethanesulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)CC)SCCC2[C+]3C=NC=N3

Canonical_SMILES CCS(=O)(=O)Nc1cccc2c1SCC[C@@H]2[C@@H]1N=CN=C1

InChI 1/C14H16N3O2S2/c1-2-21(18,19)17-12-5-3-4-11-10(6-7-20-14(11)12)13-8-15-9-16-13/h3-5,8-10,17H,2,6-7H2,1H3/q+1

InChI_3D 1S/C14H17N3O2S2/c1-2-21(18,19)17-12-5-3-4-11-10(6-7-20-14(11)12)13-8-15-9-16-13/h3-5,8-10,13,17H,2,6-7H2,1H3/t10-,13+/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,10,11,7,8,12,4,5,9,6,16,15,17,18,19,20,21/E:(18,19)/CRV:13+1,21.6/rA:37cCCCCCCCCC+CCCCCNNNOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s4s9s10;;s13;d8s9;d7s8;s5;;;s6s11;s14s17d18d19;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s17;/rC:-4.4414,.5308,0;-3.4417,.5722,0;-4.9774,1.3818,0;-2.9719,1.455,0;-4.5137,2.2743,0;-3.5073,2.3077,0;;1.3131,.9519,0;-.3065,.9519,0;-1.4982,2.3803,0;-2.0338,3.2331,0;-1.9711,1.492,0;-8.4447,3.6383,0;-7.4454,3.6771,0;.5007,1.5426,0;1.0014,0,0;-5.4469,3.7547,0;-6.485,4.7151,0;-6.4073,2.7166,0;-3.0423,3.1977,0;-6.4462,3.7159,0;-4.6739,.0881,0;-3.1754,.1489,0;-5.477,1.361,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.1271,2.7154,0;-1.1041,2.0726,0;-2.1382,3.722,0;-1.5705,3.4211,0;-2.04,.9968,0;-8.4641,4.1379,0;-8.4252,3.1386,0;-8.9443,3.6188,0;-7.4648,4.1767,0;-7.426,3.1774,0;-5.2139,4.1971,0;

Duplicates CHEMBL107726_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107726_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107726_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107726_s0_p7_t0.sdf

Formula	C₁₄H₁₈N₃O₂S₂
MW	324.44
InChIKey	WUORGBOMIUNTNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.5339
PSA	104.57
MR	95.2277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.81125
PM7_Total_Energy_ev	-3426.54399
PM7_Electronic_Energy_ev	-24966.84774
PM7_Dipole_Debye	17.87072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.853
PM7_LUMO_Energy_ev	-8.676
PM7_COSMO_Area_square_ang	304.71
PM7_COSMO_Volue_cubic_ang	355.37
PM7_Electron_Affinity_ev	8.676
PM7_Ionization_Energy_ev	11.853
PM7_Energy_Gap_ev	3.177
PM7_Global_Hardness_ev	1.5885
PM7_Global_Softness_ev	0.6295247088448221
PM7_Chemical_Potential_ev	-10.2645
PM7_Electronigativity_ev	10.2645
PM7_Back_Donation_Energy_ev	-0.397125
PM7_Electrophilicity_ev	33.16334915014164
OPENEYE_Name	~{N}-[(4~{S})-4-imidazol-4-ylium-4-ylthiochroman-8-yl]ethanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)CC)SCCC2[C+]3C=NC=N3
Canonical_SMILES	CCS(=O)(=O)Nc1cccc2c1SCC[C@@H]2[C@@H]1N=CN=C1
InChI	1/C14H16N3O2S2/c1-2-21(18,19)17-12-5-3-4-11-10(6-7-20-14(11)12)13-8-15-9-16-13/h3-5,8-10,17H,2,6-7H2,1H3/q+1
InChI_3D	1S/C14H17N3O2S2/c1-2-21(18,19)17-12-5-3-4-11-10(6-7-20-14(11)12)13-8-15-9-16-13/h3-5,8-10,13,17H,2,6-7H2,1H3/t10-,13+/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,10,11,7,8,12,4,5,9,6,16,15,17,18,19,20,21/E:(18,19)/CRV:13+1,21.6/rA:37cCCCCCCCCC+CCCCCNNNOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s4s9s10;;s13;d8s9;d7s8;s5;;;s6s11;s14s17d18d19;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s17;/rC:-4.4414,.5308,0;-3.4417,.5722,0;-4.9774,1.3818,0;-2.9719,1.455,0;-4.5137,2.2743,0;-3.5073,2.3077,0;;1.3131,.9519,0;-.3065,.9519,0;-1.4982,2.3803,0;-2.0338,3.2331,0;-1.9711,1.492,0;-8.4447,3.6383,0;-7.4454,3.6771,0;.5007,1.5426,0;1.0014,0,0;-5.4469,3.7547,0;-6.485,4.7151,0;-6.4073,2.7166,0;-3.0423,3.1977,0;-6.4462,3.7159,0;-4.6739,.0881,0;-3.1754,.1489,0;-5.477,1.361,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.1271,2.7154,0;-1.1041,2.0726,0;-2.1382,3.722,0;-1.5705,3.4211,0;-2.04,.9968,0;-8.4641,4.1379,0;-8.4252,3.1386,0;-8.9443,3.6188,0;-7.4648,4.1767,0;-7.426,3.1774,0;-5.2139,4.1971,0;
Duplicates	CHEMBL107726_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107726_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107726_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107726_s0_p7_t0.sdf