CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11516 (9249)

Formula C₂₃H₂₃N₂S₂

MW 391.57

InChIKey FYXWDSGGZAMYFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.91

logP 6.3711

PSA 66.34

MR 122.846

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.62454

PM7_Total_Energy_ev -3854.07635

PM7_Electronic_Energy_ev -31801.4715

PM7_Dipole_Debye 9.54682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.181

PM7_LUMO_Energy_ev -4.594

PM7_COSMO_Area_square_ang 410.91

PM7_COSMO_Volue_cubic_ang 477.45

PM7_Electron_Affinity_ev 4.594

PM7_Ionization_Energy_ev 10.181

PM7_Energy_Gap_ev 5.587

PM7_Global_Hardness_ev 2.7935

PM7_Global_Softness_ev 0.35797386790764274

PM7_Chemical_Potential_ev -7.3875

PM7_Electronigativity_ev 7.3875

PM7_Back_Donation_Energy_ev -0.698375

PM7_Electrophilicity_ev 9.76823988723823

OPENEYE_Name (2~{E})-3-ethyl-2-[(2~{E},4~{Z})-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

SMILES c1ccc2c(c1)[n+](c(s2)C=CC=CC=C3N(c4ccccc4S3)CC)CC

Canonical_SMILES CCn1c(/C=CC=CC=c/2sc3c(n2CC)cccc3)sc2c1cccc2

InChI 1/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

InChI_3D 1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/b6-5+,17-7-,22-16+

AuxInfo 1/0/N:20,21,22,23,19,17,18,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,24,25,26,27/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:24+1/rA:50nCCCCCCCCCCCCCCCCCCCCCCCN+NSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;w14;w15;s16;s17w18;;;s20;s21;s9d13s22;s10s14s23;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;6.8632,7.4272,0;0,1.0058,0;5.992,7.93,0;.868,-.4978,0;6.8604,6.4266,0;.868,1.5138,0;5.1182,7.4322,0;1.736,-.0012,0;5.9964,5.9231,0;1.736,1.0058,0;5.1242,6.4265,0;3.2858,.5023,0;4.7855,4.8325,0;4.2858,.5024,0;4.2856,3.9665,0;4.7857,1.3684,0;4.7856,3.1005,0;4.2857,2.2344,0;3.3117,-2.2146,0;7.1257,3.4518,0;3.0028,-1.2636,0;6.4564,4.1949,0;2.6938,-.3125,0;5.7872,4.9379,0;2.6938,1.3169,0;4.376,5.7525,0;-.4327,-.2506,0;7.2965,7.6766,0;-.4337,1.2545,0;5.9935,8.43,0;.8677,-.9978,0;7.2935,6.1769,0;.868,2.0138,0;4.6851,7.6821,0;4.5358,.0694,0;3.7856,3.9664,0;5.2857,1.3684,0;5.2856,3.1005,0;3.7857,2.2344,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;6.7542,3.1172,0;7.4972,3.7865,0;7.4603,3.0803,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.0849,3.8603,0;6.8279,4.5295,0;

Duplicates DB11516

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11516.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11516.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11516.sdf

Formula	C₂₃H₂₃N₂S₂
MW	391.57
InChIKey	FYXWDSGGZAMYFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.91
logP	6.3711
PSA	66.34
MR	122.846
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.62454
PM7_Total_Energy_ev	-3854.07635
PM7_Electronic_Energy_ev	-31801.4715
PM7_Dipole_Debye	9.54682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.181
PM7_LUMO_Energy_ev	-4.594
PM7_COSMO_Area_square_ang	410.91
PM7_COSMO_Volue_cubic_ang	477.45
PM7_Electron_Affinity_ev	4.594
PM7_Ionization_Energy_ev	10.181
PM7_Energy_Gap_ev	5.587
PM7_Global_Hardness_ev	2.7935
PM7_Global_Softness_ev	0.35797386790764274
PM7_Chemical_Potential_ev	-7.3875
PM7_Electronigativity_ev	7.3875
PM7_Back_Donation_Energy_ev	-0.698375
PM7_Electrophilicity_ev	9.76823988723823
OPENEYE_Name	(2~{E})-3-ethyl-2-[(2~{E},4~{Z})-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
SMILES	c1ccc2c(c1)[n+](c(s2)C=CC=CC=C3N(c4ccccc4S3)CC)CC
Canonical_SMILES	CCn1c(/C=CC=CC=c/2sc3c(n2CC)cccc3)sc2c1cccc2
InChI	1/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
InChI_3D	1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/b6-5+,17-7-,22-16+
AuxInfo	1/0/N:20,21,22,23,19,17,18,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,24,25,26,27/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:24+1/rA:50nCCCCCCCCCCCCCCCCCCCCCCCN+NSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;w14;w15;s16;s17w18;;;s20;s21;s9d13s22;s10s14s23;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;6.8632,7.4272,0;0,1.0058,0;5.992,7.93,0;.868,-.4978,0;6.8604,6.4266,0;.868,1.5138,0;5.1182,7.4322,0;1.736,-.0012,0;5.9964,5.9231,0;1.736,1.0058,0;5.1242,6.4265,0;3.2858,.5023,0;4.7855,4.8325,0;4.2858,.5024,0;4.2856,3.9665,0;4.7857,1.3684,0;4.7856,3.1005,0;4.2857,2.2344,0;3.3117,-2.2146,0;7.1257,3.4518,0;3.0028,-1.2636,0;6.4564,4.1949,0;2.6938,-.3125,0;5.7872,4.9379,0;2.6938,1.3169,0;4.376,5.7525,0;-.4327,-.2506,0;7.2965,7.6766,0;-.4337,1.2545,0;5.9935,8.43,0;.8677,-.9978,0;7.2935,6.1769,0;.868,2.0138,0;4.6851,7.6821,0;4.5358,.0694,0;3.7856,3.9664,0;5.2857,1.3684,0;5.2856,3.1005,0;3.7857,2.2344,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;6.7542,3.1172,0;7.4972,3.7865,0;7.4603,3.0803,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.0849,3.8603,0;6.8279,4.5295,0;
Duplicates	DB11516
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11516.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11516.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11516.sdf