CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11645 (9346)

Formula C₂₂H₂₃N₃O₂S

MW 393.5

InChIKey DVNQWYLVSNPCJZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.4721

PSA 95.44

MR 110.252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.41791

PM7_Total_Energy_ev -4337.72395

PM7_Electronic_Energy_ev -37725.32617

PM7_Dipole_Debye 4.99667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 372.75

PM7_COSMO_Volue_cubic_ang 476.44

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.833843968968969

OPENEYE_Name 4-[3-[4-(2-methylpyrazol-3-yl)phenyl]sulfanylphenyl]tetrahydropyran-4-carboxamide

SMILES c1cc(cc(c1)Sc2ccc(cc2)c3ccnn3C)C4(CCOCC4)C(=O)N

Canonical_SMILES Cn1nccc1c1ccc(cc1)Sc1cccc(c1)C1(CCOCC1)C(=O)N

InChI 1/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)/f/h23H2

InChI_3D 1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)

AuxInfo 1/1/N:22,1,4,5,2,3,6,7,8,17,18,10,19,20,9,11,12,13,14,15,16,21,25,23,24,26,27,28/E:(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s8;s2d3;s4d9;s6d7;d5s9;d8s11;;;;s17;s18;s12s16s17s18;;d10;s15s22s23;s16;d16;s19s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s25;s25;/rC:6.384,-4.4578,0;2.5827,-.7035,0;1.1778,-1.7216,0;6.7892,-3.5436,0;5.3842,-4.5617,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;5.2049,-2.836,0;-.3065,.9518,0;1.5883,-.8097,0;6.2048,-2.7321,0;2.768,-2.4376,0;4.7896,-3.7513,0;1.0015,0,0;8.3671,-2.1205,0;7.6202,-.4205,0;5.9506,-.8927,0;7.3466,.5468,0;5.6771,.0746,0;6.9208,-1.1353,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;9.2679,-1.6863,0;8.2928,-3.1178,0;6.3737,.7992,0;3.7949,-3.8546,0;6.678,-4.8623,0;2.7859,-.2467,0;.6804,-1.7726,0;7.2866,-3.4919,0;5.1816,-5.0188,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;4.9127,-2.4302,0;-.7821,1.1061,0;7.9118,-.8266,0;8.0706,-.2034,0;5.4532,-.9436,0;5.9149,-1.3914,0;7.8441,.5963,0;7.3852,1.0453,0;5.3831,.479,0;5.2273,-.1439,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;9.3051,-1.1877,0;9.6811,-1.9678,0;

Duplicates DB11645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11645.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11645.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11645.sdf

Formula	C₂₂H₂₃N₃O₂S
MW	393.5
InChIKey	DVNQWYLVSNPCJZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.4721
PSA	95.44
MR	110.252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.41791
PM7_Total_Energy_ev	-4337.72395
PM7_Electronic_Energy_ev	-37725.32617
PM7_Dipole_Debye	4.99667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	372.75
PM7_COSMO_Volue_cubic_ang	476.44
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.833843968968969
OPENEYE_Name	4-[3-[4-(2-methylpyrazol-3-yl)phenyl]sulfanylphenyl]tetrahydropyran-4-carboxamide
SMILES	c1cc(cc(c1)Sc2ccc(cc2)c3ccnn3C)C4(CCOCC4)C(=O)N
Canonical_SMILES	Cn1nccc1c1ccc(cc1)Sc1cccc(c1)C1(CCOCC1)C(=O)N
InChI	1/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)/f/h23H2
InChI_3D	1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)
AuxInfo	1/1/N:22,1,4,5,2,3,6,7,8,17,18,10,19,20,9,11,12,13,14,15,16,21,25,23,24,26,27,28/E:(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s8;s2d3;s4d9;s6d7;d5s9;d8s11;;;;s17;s18;s12s16s17s18;;d10;s15s22s23;s16;d16;s19s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s25;s25;/rC:6.384,-4.4578,0;2.5827,-.7035,0;1.1778,-1.7216,0;6.7892,-3.5436,0;5.3842,-4.5617,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;5.2049,-2.836,0;-.3065,.9518,0;1.5883,-.8097,0;6.2048,-2.7321,0;2.768,-2.4376,0;4.7896,-3.7513,0;1.0015,0,0;8.3671,-2.1205,0;7.6202,-.4205,0;5.9506,-.8927,0;7.3466,.5468,0;5.6771,.0746,0;6.9208,-1.1353,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;9.2679,-1.6863,0;8.2928,-3.1178,0;6.3737,.7992,0;3.7949,-3.8546,0;6.678,-4.8623,0;2.7859,-.2467,0;.6804,-1.7726,0;7.2866,-3.4919,0;5.1816,-5.0188,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;4.9127,-2.4302,0;-.7821,1.1061,0;7.9118,-.8266,0;8.0706,-.2034,0;5.4532,-.9436,0;5.9149,-1.3914,0;7.8441,.5963,0;7.3852,1.0453,0;5.3831,.479,0;5.2273,-.1439,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;9.3051,-1.1877,0;9.6811,-1.9678,0;
Duplicates	DB11645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11645.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11645.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11645.sdf