CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111151_s0_p7_t0 (12109)

Formula C₁₃H₁₆N₃O₃S

MW 294.35

InChIKey HBVHMSXNSZCTTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.4305

PSA 88.5

MR 85.1917

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.3618

PM7_Total_Energy_ev -3394.83384

PM7_Electronic_Energy_ev -23611.63262

PM7_Dipole_Debye 19.15022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.256

PM7_LUMO_Energy_ev -8.891

PM7_COSMO_Area_square_ang 279.31

PM7_COSMO_Volue_cubic_ang 320.98

PM7_Electron_Affinity_ev 8.891

PM7_Ionization_Energy_ev 12.256

PM7_Energy_Gap_ev 3.365

PM7_Global_Hardness_ev 1.6825

PM7_Global_Softness_ev 0.5943536404160475

PM7_Chemical_Potential_ev -10.5735

PM7_Electronigativity_ev 10.5735

PM7_Back_Donation_Energy_ev -0.420625

PM7_Electrophilicity_ev 33.224042273402674

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

SMILES c1cc2c(c(c1)NS(=O)(=O)C)OCCC2[C+]3C=NC=N3

Canonical_SMILES CS(=O)(=O)Nc1cccc2c1OCC[C@@H]2[C@H]1C=NC=N1

InChI 1/C13H14N3O3S/c1-20(17,18)16-11-4-2-3-10-9(5-6-19-13(10)11)12-7-14-8-15-12/h2-4,7-9,16H,5-6H2,1H3/q+1

InChI_3D 1S/C13H15N3O3S/c1-20(17,18)16-11-4-2-3-10-9(5-6-19-13(10)11)12-7-14-8-15-12/h2-4,7-9,12,16H,5-6H2,1H3/t9-,12+/m0/s1

AuxInfo 1/0/N:13,1,2,3,10,11,7,8,12,4,5,9,6,15,14,16,17,18,19,20/E:(17,18)/CRV:12+1,20.6/rA:34cCCCCCCCCC+CCCCNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s4s9s10;;d8s9;d7s8;s5;;;s6s11;s13s16d17d18;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s13;s13;s16;/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;-7.0455,3.0426,0;.5007,1.5426,0;1.0014,0,0;-5.047,3.1202,0;-6.085,4.0807,0;-6.0074,2.0822,0;-3.0423,3.1977,0;-6.0462,3.0814,0;-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;-7.0261,2.543,0;-7.0649,3.5422,0;-7.5451,3.0232,0;-4.814,3.5626,0;

Duplicates CHEMBL111151_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111151_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111151_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111151_s0_p7_t0.sdf

Formula	C₁₃H₁₆N₃O₃S
MW	294.35
InChIKey	HBVHMSXNSZCTTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.4305
PSA	88.5
MR	85.1917
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.3618
PM7_Total_Energy_ev	-3394.83384
PM7_Electronic_Energy_ev	-23611.63262
PM7_Dipole_Debye	19.15022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.256
PM7_LUMO_Energy_ev	-8.891
PM7_COSMO_Area_square_ang	279.31
PM7_COSMO_Volue_cubic_ang	320.98
PM7_Electron_Affinity_ev	8.891
PM7_Ionization_Energy_ev	12.256
PM7_Energy_Gap_ev	3.365
PM7_Global_Hardness_ev	1.6825
PM7_Global_Softness_ev	0.5943536404160475
PM7_Chemical_Potential_ev	-10.5735
PM7_Electronigativity_ev	10.5735
PM7_Back_Donation_Energy_ev	-0.420625
PM7_Electrophilicity_ev	33.224042273402674
OPENEYE_Name	~{N}-[(4~{S})-4-imidazol-4-ylium-4-ylchroman-8-yl]methanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)C)OCCC2[C+]3C=NC=N3
Canonical_SMILES	CS(=O)(=O)Nc1cccc2c1OCC[C@@H]2[C@H]1C=NC=N1
InChI	1/C13H14N3O3S/c1-20(17,18)16-11-4-2-3-10-9(5-6-19-13(10)11)12-7-14-8-15-12/h2-4,7-9,16H,5-6H2,1H3/q+1
InChI_3D	1S/C13H15N3O3S/c1-20(17,18)16-11-4-2-3-10-9(5-6-19-13(10)11)12-7-14-8-15-12/h2-4,7-9,12,16H,5-6H2,1H3/t9-,12+/m0/s1
AuxInfo	1/0/N:13,1,2,3,10,11,7,8,12,4,5,9,6,15,14,16,17,18,19,20/E:(17,18)/CRV:12+1,20.6/rA:34cCCCCCCCCC+CCCCNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s4s9s10;;d8s9;d7s8;s5;;;s6s11;s13s16d17d18;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s13;s13;s16;/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;-7.0455,3.0426,0;.5007,1.5426,0;1.0014,0,0;-5.047,3.1202,0;-6.085,4.0807,0;-6.0074,2.0822,0;-3.0423,3.1977,0;-6.0462,3.0814,0;-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;-7.0261,2.543,0;-7.0649,3.5422,0;-7.5451,3.0232,0;-4.814,3.5626,0;
Duplicates	CHEMBL111151_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111151_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111151_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111151_s0_p7_t0.sdf