CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100174_t0 (190)

Formula C₁₅H₁₉N₅O₂S

MW 333.41

InChIKey HOYVECBZYTUZCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 5.426

PSA 118.75

MR 93.5675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.95437

PM7_Total_Energy_ev -3792.13583

PM7_Electronic_Energy_ev -26633.90655

PM7_Dipole_Debye 8.55701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -2.26

PM7_COSMO_Area_square_ang 364.96

PM7_COSMO_Volue_cubic_ang 394.55

PM7_Electron_Affinity_ev 2.26

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 5.934

PM7_Global_Hardness_ev 2.967

PM7_Global_Softness_ev 0.33704078193461406

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.74175

PM7_Electrophilicity_ev 4.604234748904617

OPENEYE_Name ~{N}-butyl-~{N},3-dimethyl-4-[(~{E})-(5-nitrothiazol-2-yl)azo]aniline

SMILES c1cc(cc(c1N=Nc2ncc(s2)[N+](=O)[O-])C)N(C)CCCC

Canonical_SMILES CCCCN(c1ccc(c(c1)C)/N=N/c1ncc(s1)[N](=O)O)C

InChI 1/C15H19N5O2S/c1-4-5-8-19(3)12-6-7-13(11(2)9-12)17-18-15-16-10-14(23-15)20(21)22/h6-7,9-10H,4-5,8H2,1-3H3

InChI_3D 1S/C15H20N5O2S/c1-4-5-8-19(3)12-6-7-13(11(2)9-12)17-18-15-16-10-14(23-15)20(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/b18-17+

AuxInfo 1/0/N:11,10,12,13,14,2,1,15,3,4,5,7,6,8,9,16,17,18,19,20,21,22,23/E:(21,22)/CRV:20.5/rA:42cCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;;s11;s13;s14;s4d9;s6;s9w17;s7s12s15;s8;s20;d20;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.6316,3.5238,0;4.588,3.8331,0;5.122,2.1823,0;;4.1656,1.873,0;3.4252,2.5453,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;3.9549,.8954,0;9.2586,.7913,0;6.4987,4.4496,0;8.5163,1.4614,0;7.774,2.1315,0;7.0318,2.8016,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.2895,3.4717,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.5007,1.5426,0;3.26,3.8583,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;4.4437,.7901,0;3.8496,.4066,0;3.4662,1.0007,0;9.5936,1.1624,0;8.9235,.4202,0;9.6297,.4562,0;6.0098,4.5542,0;6.9877,4.345,0;6.6033,4.9386,0;8.1812,1.0903,0;8.8514,1.8325,0;7.439,1.7604,0;8.1091,2.5026,0;6.6967,2.4305,0;7.3668,3.1728,0;

Duplicates CHEMBL100174_t0;CHEMBL100174_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.sdf

Formula	C₁₅H₁₉N₅O₂S
MW	333.41
InChIKey	HOYVECBZYTUZCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	5.426
PSA	118.75
MR	93.5675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.95437
PM7_Total_Energy_ev	-3792.13583
PM7_Electronic_Energy_ev	-26633.90655
PM7_Dipole_Debye	8.55701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-2.26
PM7_COSMO_Area_square_ang	364.96
PM7_COSMO_Volue_cubic_ang	394.55
PM7_Electron_Affinity_ev	2.26
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	5.934
PM7_Global_Hardness_ev	2.967
PM7_Global_Softness_ev	0.33704078193461406
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.74175
PM7_Electrophilicity_ev	4.604234748904617
OPENEYE_Name	~{N}-butyl-~{N},3-dimethyl-4-[(~{E})-(5-nitrothiazol-2-yl)azo]aniline
SMILES	c1cc(cc(c1N=Nc2ncc(s2)[N+](=O)[O-])C)N(C)CCCC
Canonical_SMILES	CCCCN(c1ccc(c(c1)C)/N=N/c1ncc(s1)[N](=O)O)C
InChI	1/C15H19N5O2S/c1-4-5-8-19(3)12-6-7-13(11(2)9-12)17-18-15-16-10-14(23-15)20(21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChI_3D	1S/C15H20N5O2S/c1-4-5-8-19(3)12-6-7-13(11(2)9-12)17-18-15-16-10-14(23-15)20(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/b18-17+
AuxInfo	1/0/N:11,10,12,13,14,2,1,15,3,4,5,7,6,8,9,16,17,18,19,20,21,22,23/E:(21,22)/CRV:20.5/rA:42cCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;;s11;s13;s14;s4d9;s6;s9w17;s7s12s15;s8;s20;d20;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.6316,3.5238,0;4.588,3.8331,0;5.122,2.1823,0;;4.1656,1.873,0;3.4252,2.5453,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;3.9549,.8954,0;9.2586,.7913,0;6.4987,4.4496,0;8.5163,1.4614,0;7.774,2.1315,0;7.0318,2.8016,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.2895,3.4717,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.5007,1.5426,0;3.26,3.8583,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;4.4437,.7901,0;3.8496,.4066,0;3.4662,1.0007,0;9.5936,1.1624,0;8.9235,.4202,0;9.6297,.4562,0;6.0098,4.5542,0;6.9877,4.345,0;6.6033,4.9386,0;8.1812,1.0903,0;8.8514,1.8325,0;7.439,1.7604,0;8.1091,2.5026,0;6.6967,2.4305,0;7.3668,3.1728,0;
Duplicates	CHEMBL100174_t0;CHEMBL100174_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.sdf