CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185401 (2527183)

Formula C₁₆H₁₂N₄O₂S

MW 324.36

InChIKey VDQVKUIRVGKTKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.15126

PSA 129.56

MR 86.726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.59536

PM7_Total_Energy_ev -3635.32385

PM7_Electronic_Energy_ev -24630.94979

PM7_Dipole_Debye 7.35576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -1.661

PM7_COSMO_Area_square_ang 347.6

PM7_COSMO_Volue_cubic_ang 378.63

PM7_Electron_Affinity_ev 1.661

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -5.238

PM7_Electronigativity_ev 5.238

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 3.8351473301649426

OPENEYE_Name 4-[(~{E})-(4,5-dimethoxy-2-sulfanyl-phenyl)azo]phthalonitrile

SMILES C(#N)c1ccc(cc1C#N)N=Nc2cc(c(cc2S)OC)OC

Canonical_SMILES COc1cc(S)c(cc1OC)/N=N/c1ccc(c(c1)C#N)C#N

InChI 1/C16H12N4O2S/c1-21-14-6-13(16(23)7-15(14)22-2)20-19-12-4-3-10(8-17)11(5-12)9-18/h3-7,23H,1-2H3

InChI_3D 1S/C16H12N4O2S/c1-21-14-6-13(16(23)7-15(14)22-2)20-19-12-4-3-10(8-17)11(5-12)9-18/h3-7,23H,1-2H3/b20-19+

AuxInfo 1/0/N:15,16,3,4,5,6,7,1,2,8,9,10,11,12,13,14,17,18,19,20,21,22,23/rA:35nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:;;d3;;;;s1s3;s2s5d8;s4d5;d6;s6;s7d12;d7s11;;;t1;t2;s10;s11w19;s12s15;s13s16;s14;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s23;/rC:0,-1,0;1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.006,5.0104,0;-1.7291,6.0155,0;;.8675,.4975,0;0,2.0104,0;-.866,4.5104,0;.006,6.0105,0;-.8571,6.5155,0;-1.738,5.0104,0;.8765,7.5079,0;-1.7165,8.0193,0;0,-2,0;2.5981,-.505,0;0,3.0104,0;-.866,3.5104,0;.8735,6.5079,0;-.8527,7.5155,0;-2.6055,4.513,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,4.7598,0;-2.1606,6.2681,0;.3765,7.5094,0;1.3765,7.5064,0;.878,8.0079,0;-1.9684,7.5874,0;-1.4646,8.4512,0;-2.1484,8.2712,0;-2.607,4.013,0;

Duplicates CHEMBL5185401

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185401.sdf

Formula	C₁₆H₁₂N₄O₂S
MW	324.36
InChIKey	VDQVKUIRVGKTKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.15126
PSA	129.56
MR	86.726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.59536
PM7_Total_Energy_ev	-3635.32385
PM7_Electronic_Energy_ev	-24630.94979
PM7_Dipole_Debye	7.35576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-1.661
PM7_COSMO_Area_square_ang	347.6
PM7_COSMO_Volue_cubic_ang	378.63
PM7_Electron_Affinity_ev	1.661
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-5.238
PM7_Electronigativity_ev	5.238
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	3.8351473301649426
OPENEYE_Name	4-[(~{E})-(4,5-dimethoxy-2-sulfanyl-phenyl)azo]phthalonitrile
SMILES	C(#N)c1ccc(cc1C#N)N=Nc2cc(c(cc2S)OC)OC
Canonical_SMILES	COc1cc(S)c(cc1OC)/N=N/c1ccc(c(c1)C#N)C#N
InChI	1/C16H12N4O2S/c1-21-14-6-13(16(23)7-15(14)22-2)20-19-12-4-3-10(8-17)11(5-12)9-18/h3-7,23H,1-2H3
InChI_3D	1S/C16H12N4O2S/c1-21-14-6-13(16(23)7-15(14)22-2)20-19-12-4-3-10(8-17)11(5-12)9-18/h3-7,23H,1-2H3/b20-19+
AuxInfo	1/0/N:15,16,3,4,5,6,7,1,2,8,9,10,11,12,13,14,17,18,19,20,21,22,23/rA:35nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:;;d3;;;;s1s3;s2s5d8;s4d5;d6;s6;s7d12;d7s11;;;t1;t2;s10;s11w19;s12s15;s13s16;s14;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s23;/rC:0,-1,0;1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.006,5.0104,0;-1.7291,6.0155,0;;.8675,.4975,0;0,2.0104,0;-.866,4.5104,0;.006,6.0105,0;-.8571,6.5155,0;-1.738,5.0104,0;.8765,7.5079,0;-1.7165,8.0193,0;0,-2,0;2.5981,-.505,0;0,3.0104,0;-.866,3.5104,0;.8735,6.5079,0;-.8527,7.5155,0;-2.6055,4.513,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,4.7598,0;-2.1606,6.2681,0;.3765,7.5094,0;1.3765,7.5064,0;.878,8.0079,0;-1.9684,7.5874,0;-1.4646,8.4512,0;-2.1484,8.2712,0;-2.607,4.013,0;
Duplicates	CHEMBL5185401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185401.sdf