CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109255_p7 (9933)

Formula C₁₅H₁₈ClN₂S₂

MW 325.89

InChIKey RBJBZXWKABARSY-MBNZQQTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.6038

PSA 61.22

MR 94.2137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.95097

PM7_Total_Energy_ev -3071.15897

PM7_Electronic_Energy_ev -23048.22842

PM7_Dipole_Debye 18.58762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 318.4

PM7_COSMO_Volue_cubic_ang 369.88

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 6.067

PM7_Global_Hardness_ev 3.0335

PM7_Global_Softness_ev 0.3296522169111587

PM7_Chemical_Potential_ev -7.0435

PM7_Electronigativity_ev 7.0435

PM7_Back_Donation_Energy_ev -0.758375

PM7_Electrophilicity_ev 8.177170306576562

OPENEYE_Name 3-(7-chlorothieno[3,2-b][1,4]benzothiazin-9-yl)propyl-dimethyl-ammonium

SMILES c1cc(cc2c1Sc3ccsc3N2CCC[NH+](C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCC[NH+](C)C)c1c(S2)ccs1

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/p+1/fC15H18ClN2S2/h17H/q+1

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/p+1

AuxInfo 1/1/N:11,12,13,2,1,3,15,14,5,4,9,6,7,8,10,20,17,16,18,19/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+SSClHHHHHHHHHHHHHHHHHH/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;s17;/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;3.5976,-5.5061,0;2.5961,-6.5046,0;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;3.5969,-6.0061,0;3.5984,-5.0061,0;4.0976,-5.5069,0;2.0961,-6.5038,0;3.0961,-6.5054,0;2.5954,-7.0046,0;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;2.0976,-5.5038,0;

Duplicates CHEMBL109255_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p7.sdf

Formula	C₁₅H₁₈ClN₂S₂
MW	325.89
InChIKey	RBJBZXWKABARSY-MBNZQQTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.6038
PSA	61.22
MR	94.2137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.95097
PM7_Total_Energy_ev	-3071.15897
PM7_Electronic_Energy_ev	-23048.22842
PM7_Dipole_Debye	18.58762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	318.4
PM7_COSMO_Volue_cubic_ang	369.88
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	6.067
PM7_Global_Hardness_ev	3.0335
PM7_Global_Softness_ev	0.3296522169111587
PM7_Chemical_Potential_ev	-7.0435
PM7_Electronigativity_ev	7.0435
PM7_Back_Donation_Energy_ev	-0.758375
PM7_Electrophilicity_ev	8.177170306576562
OPENEYE_Name	3-(7-chlorothieno[3,2-b][1,4]benzothiazin-9-yl)propyl-dimethyl-ammonium
SMILES	c1cc(cc2c1Sc3ccsc3N2CCC[NH+](C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[NH+](C)C)c1c(S2)ccs1
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/p+1/fC15H18ClN2S2/h17H/q+1
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/p+1
AuxInfo	1/1/N:11,12,13,2,1,3,15,14,5,4,9,6,7,8,10,20,17,16,18,19/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+SSClHHHHHHHHHHHHHHHHHH/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;s17;/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;3.5976,-5.5061,0;2.5961,-6.5046,0;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;3.5969,-6.0061,0;3.5984,-5.0061,0;4.0976,-5.5069,0;2.0961,-6.5038,0;3.0961,-6.5054,0;2.5954,-7.0046,0;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;2.0976,-5.5038,0;
Duplicates	CHEMBL109255_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109255_p7.sdf