CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100050 (52)

Formula C₂₀H₁₄N₄S₂

MW 374.48

InChIKey CHVDSOLPNFAJIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 3.40396

PSA 113.92

MR 108.26

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.87837

PM7_Total_Energy_ev -3741.82759

PM7_Electronic_Energy_ev -30250.4281

PM7_Dipole_Debye 11.11867

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 357.58

PM7_COSMO_Volue_cubic_ang 435.03

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 2.9151690391459075

OPENEYE_Name (2~{Z},3~{Z})-2,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)butanedinitrile

SMILES C(#N)C(=C1N(c2ccccc2S1)C)C(=C3N(c4ccccc4S3)C)C#N

Canonical_SMILES N#C/C(=c/1sc2c(n1C)cccc2)/C(=c1/sc2c(n1C)cccc2)/C#N

InChI 1/C20H14N4S2/c1-23-15-7-3-5-9-17(15)25-19(23)13(11-21)14(12-22)20-24(2)16-8-4-6-10-18(16)26-20/h3-10H,1-2H3

InChI_3D 1S/C20H14N4S2/c1-23-15-7-3-5-9-17(15)25-19(23)13(11-21)14(12-22)20-24(2)16-8-4-6-10-18(16)26-20/h3-10H,1-2H3/b19-13+,20-14+

AuxInfo 1/0/N:19,20,3,4,5,6,7,8,9,10,1,2,17,18,11,12,13,14,15,16,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;;;s1w15;s2w16s17;;;t1;t2;s11s15s19;s12s16s20;s13s15;s14s16;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;/rC:4.7858,-.3636,0;4.2857,2.2344,0;;9.0716,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;4.7857,1.3684,0;3.0028,-1.2636,0;6.0688,3.1343,0;5.2859,-1.2296,0;3.7856,3.1004,0;2.6938,-.3125,0;6.3777,2.1833,0;2.6938,1.3169,0;6.3777,.5539,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.5932,2.9799,0;6.5443,3.2888,0;5.9143,3.6099,0;

Duplicates CHEMBL100050

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.sdf

Formula	C₂₀H₁₄N₄S₂
MW	374.48
InChIKey	CHVDSOLPNFAJIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	3.40396
PSA	113.92
MR	108.26
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.87837
PM7_Total_Energy_ev	-3741.82759
PM7_Electronic_Energy_ev	-30250.4281
PM7_Dipole_Debye	11.11867
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	357.58
PM7_COSMO_Volue_cubic_ang	435.03
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	2.9151690391459075
OPENEYE_Name	(2~{Z},3~{Z})-2,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)butanedinitrile
SMILES	C(#N)C(=C1N(c2ccccc2S1)C)C(=C3N(c4ccccc4S3)C)C#N
Canonical_SMILES	N#C/C(=c/1sc2c(n1C)cccc2)/C(=c1/sc2c(n1C)cccc2)/C#N
InChI	1/C20H14N4S2/c1-23-15-7-3-5-9-17(15)25-19(23)13(11-21)14(12-22)20-24(2)16-8-4-6-10-18(16)26-20/h3-10H,1-2H3
InChI_3D	1S/C20H14N4S2/c1-23-15-7-3-5-9-17(15)25-19(23)13(11-21)14(12-22)20-24(2)16-8-4-6-10-18(16)26-20/h3-10H,1-2H3/b19-13+,20-14+
AuxInfo	1/0/N:19,20,3,4,5,6,7,8,9,10,1,2,17,18,11,12,13,14,15,16,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;;;s1w15;s2w16s17;;;t1;t2;s11s15s19;s12s16s20;s13s15;s14s16;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;/rC:4.7858,-.3636,0;4.2857,2.2344,0;;9.0716,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;4.7857,1.3684,0;3.0028,-1.2636,0;6.0688,3.1343,0;5.2859,-1.2296,0;3.7856,3.1004,0;2.6938,-.3125,0;6.3777,2.1833,0;2.6938,1.3169,0;6.3777,.5539,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.5932,2.9799,0;6.5443,3.2888,0;5.9143,3.6099,0;
Duplicates	CHEMBL100050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.sdf