CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08540_p7 (8152)

Formula C₁₈H₂₁N₄O₂S₂

MW 389.51

InChIKey AQJQFCRTSWIUCY-OPVUQERUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.9304

PSA 123.06

MR 117.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.85391

PM7_Total_Energy_ev -4175.74412

PM7_Electronic_Energy_ev -32408.84736

PM7_Dipole_Debye 15.93401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.089

PM7_LUMO_Energy_ev -4.814

PM7_COSMO_Area_square_ang 396.75

PM7_COSMO_Volue_cubic_ang 438.28

PM7_Electron_Affinity_ev 4.814

PM7_Ionization_Energy_ev 11.089

PM7_Energy_Gap_ev 6.275

PM7_Global_Hardness_ev 3.1375

PM7_Global_Softness_ev 0.3187250996015936

PM7_Chemical_Potential_ev -7.9515

PM7_Electronigativity_ev 7.9515

PM7_Back_Donation_Energy_ev -0.784375

PM7_Electrophilicity_ev 10.075912709163347

OPENEYE_Name ethyl 2-[4-(2~{H}-1,4-benzothiazin-4-ium-3-yl)piperazin-1-yl]thiazole-4-carboxylate

SMILES c1ccc2c(c1)[NH+]=C(CS2)N3CCN(CC3)c4nc(cs4)C(=O)OCC

Canonical_SMILES CCOC(=O)c1csc(n1)N1CCN(CC1)C1=[NH]c2c(SC1)cccc2

InChI 1/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3/p+1/fC18H21N4O2S2/h19H/q+1

InChI_3D 1S/C18H21N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11,19H,2,7-10,12H2,1H3

AuxInfo 1/1/N:17,18,1,2,3,4,15,16,13,14,5,12,6,8,7,10,11,9,20,19,22,21,23,24,26,25/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNN+NNOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s8;s10;;;s13;s14;;s17;s8d9;s6d10;s9s13s14;s10s15s16;d11;s11s18;s5s9;s7s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;8.5313,-2.342,0;1.7371,0,0;1.7358,1.0056,0;8.0324,-3.2087,0;6.9476,-2.0031,0;3.4748,.0023,0;8.4391,-4.1223,0;3.4735,1.0079,0;5.2169,-2.0053,0;6.0844,-.503,0;4.3465,-1.5027,0;5.214,-.0004,0;5.8622,-4.722,0;6.8567,-4.8266,0;7.0532,-2.9991,0;2.6038,-.4989,0;6.0816,-1.503,0;4.3408,-.4978,0;9.4336,-4.2269,0;7.8512,-4.9312,0;7.8656,-1.5955,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;9.0287,-2.2906,0;3.6445,1.4777,0;3.966,.9214,0;5.539,-2.3878,0;4.8959,-2.3886,0;6.2559,-.0333,0;6.5767,-.5908,0;4.1764,-1.9729,0;3.8538,-1.4177,0;4.8941,.3839,0;5.5362,.382,0;5.8099,-5.2193,0;5.9145,-4.2248,0;5.3649,-4.6697,0;6.909,-4.3294,0;6.8044,-5.3239,0;2.6038,-.9989,0;

Duplicates DB08540_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08540_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08540_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08540_p7.sdf

Formula	C₁₈H₂₁N₄O₂S₂
MW	389.51
InChIKey	AQJQFCRTSWIUCY-OPVUQERUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.9304
PSA	123.06
MR	117.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.85391
PM7_Total_Energy_ev	-4175.74412
PM7_Electronic_Energy_ev	-32408.84736
PM7_Dipole_Debye	15.93401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.089
PM7_LUMO_Energy_ev	-4.814
PM7_COSMO_Area_square_ang	396.75
PM7_COSMO_Volue_cubic_ang	438.28
PM7_Electron_Affinity_ev	4.814
PM7_Ionization_Energy_ev	11.089
PM7_Energy_Gap_ev	6.275
PM7_Global_Hardness_ev	3.1375
PM7_Global_Softness_ev	0.3187250996015936
PM7_Chemical_Potential_ev	-7.9515
PM7_Electronigativity_ev	7.9515
PM7_Back_Donation_Energy_ev	-0.784375
PM7_Electrophilicity_ev	10.075912709163347
OPENEYE_Name	ethyl 2-[4-(2~{H}-1,4-benzothiazin-4-ium-3-yl)piperazin-1-yl]thiazole-4-carboxylate
SMILES	c1ccc2c(c1)[NH+]=C(CS2)N3CCN(CC3)c4nc(cs4)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1csc(n1)N1CCN(CC1)C1=[NH]c2c(SC1)cccc2
InChI	1/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3/p+1/fC18H21N4O2S2/h19H/q+1
InChI_3D	1S/C18H21N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11,19H,2,7-10,12H2,1H3
AuxInfo	1/1/N:17,18,1,2,3,4,15,16,13,14,5,12,6,8,7,10,11,9,20,19,22,21,23,24,26,25/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNN+NNOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s8;s10;;;s13;s14;;s17;s8d9;s6d10;s9s13s14;s10s15s16;d11;s11s18;s5s9;s7s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;8.5313,-2.342,0;1.7371,0,0;1.7358,1.0056,0;8.0324,-3.2087,0;6.9476,-2.0031,0;3.4748,.0023,0;8.4391,-4.1223,0;3.4735,1.0079,0;5.2169,-2.0053,0;6.0844,-.503,0;4.3465,-1.5027,0;5.214,-.0004,0;5.8622,-4.722,0;6.8567,-4.8266,0;7.0532,-2.9991,0;2.6038,-.4989,0;6.0816,-1.503,0;4.3408,-.4978,0;9.4336,-4.2269,0;7.8512,-4.9312,0;7.8656,-1.5955,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;9.0287,-2.2906,0;3.6445,1.4777,0;3.966,.9214,0;5.539,-2.3878,0;4.8959,-2.3886,0;6.2559,-.0333,0;6.5767,-.5908,0;4.1764,-1.9729,0;3.8538,-1.4177,0;4.8941,.3839,0;5.5362,.382,0;5.8099,-5.2193,0;5.9145,-4.2248,0;5.3649,-4.6697,0;6.909,-4.3294,0;6.8044,-5.3239,0;2.6038,-.9989,0;
Duplicates	DB08540_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08540_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08540_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08540_p7.sdf