CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07578 (7041)

Formula C₂₁H₁₆N₄OS

MW 372.44

InChIKey WUOLYUKMMRCXGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.1536

PSA 80.95

MR 109.223

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.37744

PM7_Total_Energy_ev -4011.34972

PM7_Electronic_Energy_ev -31826.05896

PM7_Dipole_Debye 7.65798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 370.26

PM7_COSMO_Volue_cubic_ang 423.64

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.1542553505535054

OPENEYE_Name 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one

SMILES c1ccc2c(c1)n(c(=O)s2)Cc3ccc(cc3)n4c5ccncc5nc4C

Canonical_SMILES Cc1nc2c(n1c1ccc(cc1)Cn1c(=O)sc3c1cccc3)ccnc2

InChI 1/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

InChI_3D 1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

AuxInfo 1/0/N:20,1,2,7,8,3,4,5,6,9,10,11,21,18,12,15,13,14,16,17,19,22,23,25,24,26,27/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;d9;;s3d4;s11;s9d13;s5d6;d7;d8s16;;;s18;s12;s10d11;s13d18;s14s15s18;s16s19s21;d19;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;/rC:;0,1.0058,0;4.2905,-2.4198,0;2.6404,-2.9558,0;4.6011,-3.3758,0;2.951,-3.9119,0;.868,-.4978,0;.868,1.5138,0;2.649,-5.9916,0;2.2453,-6.9127,0;3.8314,-7.619,0;3.3117,-2.2146,0;4.2417,-6.7071,0;3.6498,-5.8923,0;3.9329,-4.1267,0;1.736,-.0012,0;1.736,1.0058,0;5.1996,-5.3888,0;3.2858,.5023,0;6.0086,-4.801,0;3.0028,-1.2636,0;2.8365,-7.7264,0;5.1996,-6.396,0;4.2419,-5.0777,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6246,-2.0477,0;2.1515,-2.8511,0;5.0905,-3.4783,0;2.6153,-4.2824,0;.8677,-.9978,0;.868,2.0138,0;2.3551,-5.5871,0;1.7482,-6.9664,0;4.125,-8.0237,0;5.7147,-4.3965,0;6.3025,-5.2055,0;6.4131,-4.5071,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates DB07578

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07578.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07578.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07578.sdf

Formula	C₂₁H₁₆N₄OS
MW	372.44
InChIKey	WUOLYUKMMRCXGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.1536
PSA	80.95
MR	109.223
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.37744
PM7_Total_Energy_ev	-4011.34972
PM7_Electronic_Energy_ev	-31826.05896
PM7_Dipole_Debye	7.65798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	370.26
PM7_COSMO_Volue_cubic_ang	423.64
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.1542553505535054
OPENEYE_Name	3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one
SMILES	c1ccc2c(c1)n(c(=O)s2)Cc3ccc(cc3)n4c5ccncc5nc4C
Canonical_SMILES	Cc1nc2c(n1c1ccc(cc1)Cn1c(=O)sc3c1cccc3)ccnc2
InChI	1/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
InChI_3D	1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
AuxInfo	1/0/N:20,1,2,7,8,3,4,5,6,9,10,11,21,18,12,15,13,14,16,17,19,22,23,25,24,26,27/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;d9;;s3d4;s11;s9d13;s5d6;d7;d8s16;;;s18;s12;s10d11;s13d18;s14s15s18;s16s19s21;d19;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;/rC:;0,1.0058,0;4.2905,-2.4198,0;2.6404,-2.9558,0;4.6011,-3.3758,0;2.951,-3.9119,0;.868,-.4978,0;.868,1.5138,0;2.649,-5.9916,0;2.2453,-6.9127,0;3.8314,-7.619,0;3.3117,-2.2146,0;4.2417,-6.7071,0;3.6498,-5.8923,0;3.9329,-4.1267,0;1.736,-.0012,0;1.736,1.0058,0;5.1996,-5.3888,0;3.2858,.5023,0;6.0086,-4.801,0;3.0028,-1.2636,0;2.8365,-7.7264,0;5.1996,-6.396,0;4.2419,-5.0777,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6246,-2.0477,0;2.1515,-2.8511,0;5.0905,-3.4783,0;2.6153,-4.2824,0;.8677,-.9978,0;.868,2.0138,0;2.3551,-5.5871,0;1.7482,-6.9664,0;4.125,-8.0237,0;5.7147,-4.3965,0;6.3025,-5.2055,0;6.4131,-4.5071,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	DB07578
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07578.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07578.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07578.sdf