CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189747 (2531864)

Formula C₁₇H₁₅ClN₂S

MW 314.83

InChIKey ZZTWDUCIYOPNQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.70158

PSA 52.33

MR 91.932

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.92619

PM7_Total_Energy_ev -3106.05458

PM7_Electronic_Energy_ev -22460.60516

PM7_Dipole_Debye 2.69378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.808

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 326.3

PM7_COSMO_Volue_cubic_ang 369.16

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 7.808

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 2.4574908358789225

OPENEYE_Name 5-(2-chlorophenothiazin-10-yl)pentanenitrile

SMILES C(#N)CCCCN1c2ccccc2Sc3c1cc(cc3)Cl

Canonical_SMILES N#CCCCCN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C17H15ClN2S/c18-13-8-9-17-15(12-13)20(11-5-1-4-10-19)14-6-2-3-7-16(14)21-17/h2-3,6-9,12H,1,4-5,11H2

InChI_3D 1S/C17H15ClN2S/c18-13-8-9-17-15(12-13)20(11-5-1-4-10-19)14-6-2-3-7-16(14)21-17/h2-3,6-9,12H,1,4-5,11H2

AuxInfo 1/0/N:15,2,3,14,16,4,5,7,6,1,17,8,13,9,10,11,12,21,18,19,20/rA:36nCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d4;s8;d5s9;s6d10;s7d8;s1;s14;s15;s16;t1;s9s10s17;s11s12;s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:2.5878,5.5067,0;;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5905,4.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5852,6.5067,0;2.6012,.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0905,4.508,0;2.0905,4.5053,0;3.0932,3.508,0;2.0932,3.5054,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates CHEMBL5189747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189747.sdf

Formula	C₁₇H₁₅ClN₂S
MW	314.83
InChIKey	ZZTWDUCIYOPNQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.70158
PSA	52.33
MR	91.932
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.92619
PM7_Total_Energy_ev	-3106.05458
PM7_Electronic_Energy_ev	-22460.60516
PM7_Dipole_Debye	2.69378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.808
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	326.3
PM7_COSMO_Volue_cubic_ang	369.16
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	7.808
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	2.4574908358789225
OPENEYE_Name	5-(2-chlorophenothiazin-10-yl)pentanenitrile
SMILES	C(#N)CCCCN1c2ccccc2Sc3c1cc(cc3)Cl
Canonical_SMILES	N#CCCCCN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C17H15ClN2S/c18-13-8-9-17-15(12-13)20(11-5-1-4-10-19)14-6-2-3-7-16(14)21-17/h2-3,6-9,12H,1,4-5,11H2
InChI_3D	1S/C17H15ClN2S/c18-13-8-9-17-15(12-13)20(11-5-1-4-10-19)14-6-2-3-7-16(14)21-17/h2-3,6-9,12H,1,4-5,11H2
AuxInfo	1/0/N:15,2,3,14,16,4,5,7,6,1,17,8,13,9,10,11,12,21,18,19,20/rA:36nCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d4;s8;d5s9;s6d10;s7d8;s1;s14;s15;s16;t1;s9s10s17;s11s12;s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:2.5878,5.5067,0;;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5905,4.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5852,6.5067,0;2.6012,.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0905,4.508,0;2.0905,4.5053,0;3.0932,3.508,0;2.0932,3.5054,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	CHEMBL5189747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189747.sdf