CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109255_p0 (9932)

Formula C₁₅H₁₇ClN₂S₂

MW 324.89

InChIKey RBJBZXWKABARSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.0209

PSA 60.02

MR 92.956

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.03359

PM7_Total_Energy_ev -3064.19599

PM7_Electronic_Energy_ev -22489.75653

PM7_Dipole_Debye 3.99037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.506

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 322.98

PM7_COSMO_Volue_cubic_ang 371.1

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 7.506

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -4.12

PM7_Electronigativity_ev 4.12

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 2.5065564087418784

OPENEYE_Name 3-(7-chlorothieno[3,2-b][1,4]benzothiazin-9-yl)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1cc(cc2c1Sc3ccsc3N2CCCN(C)C)Cl

Canonical_SMILES CN(CCCN1c2cc(Cl)ccc2Sc2c1scc2)C

InChI 1/C15H17ClN2S2/c1-17(2)7-3-8-18-12-10-11(16)4-5-13(12)20-14-6-9-19-15(14)18/h4-6,9-10H,3,7-8H2,1-2H3

InChI_3D 1S/C15H17ClN2S2/c1-17(2)7-3-8-18-12-10-11(16)4-5-13(12)20-14-6-9-19-15(14)18/h4-6,9-10H,3,7-8H2,1-2H3

AuxInfo 1/0/N:11,12,13,2,1,3,15,14,5,4,9,6,7,8,10,20,17,16,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCNNSSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1d6;s3;s2d4;d8;;;;s13;s13;s6s10s14;s11s12s15;s5s10;s7s8;s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:.8679,.5078,0;;4.4313,.3108,0;.8679,-1.5035,0;5.0234,-.5047,0;1.7371,-1.0057,0;1.7357,0,0;3.4726,-.0003,0;0,-1.0057,0;3.4722,-1.0081,0;3.4629,-6.0059,0;1.7309,-6.0033,0;2.6007,-3.5046,0;2.6022,-2.5046,0;2.5992,-4.5046,0;2.6037,-1.5046,0;2.5976,-5.5046,0;4.4307,-1.3199,0;2.6012,.5067,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;4.586,.7863,0;.8677,-2.0035,0;5.5234,-.5049,0;3.7136,-5.5733,0;3.2123,-6.4385,0;3.8955,-6.2566,0;1.4815,-5.5699,0;1.9802,-6.4367,0;1.2975,-6.2526,0;3.1007,-3.5054,0;2.1007,-3.5038,0;2.1022,-2.5038,0;3.1022,-2.5054,0;3.0992,-4.5054,0;2.0992,-4.5038,0;

Duplicates CHEMBL109255_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p0.sdf

Formula	C₁₅H₁₇ClN₂S₂
MW	324.89
InChIKey	RBJBZXWKABARSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.0209
PSA	60.02
MR	92.956
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.03359
PM7_Total_Energy_ev	-3064.19599
PM7_Electronic_Energy_ev	-22489.75653
PM7_Dipole_Debye	3.99037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.506
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	322.98
PM7_COSMO_Volue_cubic_ang	371.1
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	7.506
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-4.12
PM7_Electronigativity_ev	4.12
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	2.5065564087418784
OPENEYE_Name	3-(7-chlorothieno[3,2-b][1,4]benzothiazin-9-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1cc(cc2c1Sc3ccsc3N2CCCN(C)C)Cl
Canonical_SMILES	CN(CCCN1c2cc(Cl)ccc2Sc2c1scc2)C
InChI	1/C15H17ClN2S2/c1-17(2)7-3-8-18-12-10-11(16)4-5-13(12)20-14-6-9-19-15(14)18/h4-6,9-10H,3,7-8H2,1-2H3
InChI_3D	1S/C15H17ClN2S2/c1-17(2)7-3-8-18-12-10-11(16)4-5-13(12)20-14-6-9-19-15(14)18/h4-6,9-10H,3,7-8H2,1-2H3
AuxInfo	1/0/N:11,12,13,2,1,3,15,14,5,4,9,6,7,8,10,20,17,16,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCNNSSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1d6;s3;s2d4;d8;;;;s13;s13;s6s10s14;s11s12s15;s5s10;s7s8;s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:.8679,.5078,0;;4.4313,.3108,0;.8679,-1.5035,0;5.0234,-.5047,0;1.7371,-1.0057,0;1.7357,0,0;3.4726,-.0003,0;0,-1.0057,0;3.4722,-1.0081,0;3.4629,-6.0059,0;1.7309,-6.0033,0;2.6007,-3.5046,0;2.6022,-2.5046,0;2.5992,-4.5046,0;2.6037,-1.5046,0;2.5976,-5.5046,0;4.4307,-1.3199,0;2.6012,.5067,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;4.586,.7863,0;.8677,-2.0035,0;5.5234,-.5049,0;3.7136,-5.5733,0;3.2123,-6.4385,0;3.8955,-6.2566,0;1.4815,-5.5699,0;1.9802,-6.4367,0;1.2975,-6.2526,0;3.1007,-3.5054,0;2.1007,-3.5038,0;2.1022,-2.5038,0;3.1022,-2.5054,0;3.0992,-4.5054,0;2.0992,-4.5038,0;
Duplicates	CHEMBL109255_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p0.sdf