CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111055_p7 (11989)

Formula C₁₅H₁₉N₂S₂

MW 291.45

InChIKey SQOWFTDCLPVUQA-XOILREIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

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 3.66

logP 2.9504

PSA 61.22

MR 89.2037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.27777

PM7_Total_Energy_ev -2817.63997

PM7_Electronic_Energy_ev -21028.39253

PM7_Dipole_Debye 20.31016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 306.97

PM7_COSMO_Volue_cubic_ang 355.44

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 5.632

PM7_Global_Hardness_ev 2.816

PM7_Global_Softness_ev 0.35511363636363635

PM7_Chemical_Potential_ev -6.932

PM7_Electronigativity_ev 6.932

PM7_Back_Donation_Energy_ev -0.704

PM7_Electrophilicity_ev 8.532071022727273

OPENEYE_Name dimethyl(3-thieno[3,4-b][1,4]benzothiazin-9-ylpropyl)ammonium

SMILES c1ccc2c(c1)N(c3cscc3S2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN1c2ccccc2Sc2c1csc2)C

InChI 1/C15H18N2S2/c1-16(2)8-5-9-17-12-6-3-4-7-14(12)19-15-11-18-10-13(15)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3/p+1/fC15H19N2S2/h16H/q+1

InChI_3D 1S/C15H18N2S2/c1-16(2)8-5-9-17-12-6-3-4-7-14(12)19-15-11-18-10-13(15)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,13,3,4,15,14,5,6,7,8,9,10,17,16,18,19/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+SSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;d6s8;;;;s13;s13;s7s8s14;s11s12s15;s5s6;s9s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;4.4313,.3108,0;4.4307,-1.3199,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.5958,4.5053,0;2.5945,5.5067,0;2.5985,2.5067,0;2.5999,1.5067,0;2.5972,3.5067,0;2.6012,.5067,0;2.5958,4.5067,0;5.0234,-.5047,0;2.6037,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;4.586,.7863,0;4.585,-1.7955,0;1.5965,4.0053,0;1.5951,5.0053,0;1.0958,4.5047,0;2.0945,5.506,0;3.0944,5.5074,0;2.5938,6.0067,0;2.0985,2.506,0;3.0985,2.5074,0;3.0998,1.5074,0;2.0999,1.506,0;2.0972,3.506,0;3.0971,3.5074,0;3.0958,4.5074,0;

Duplicates CHEMBL111055_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p7.sdf

Formula	C₁₅H₁₉N₂S₂
MW	291.45
InChIKey	SQOWFTDCLPVUQA-XOILREIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
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	3.66
logP	2.9504
PSA	61.22
MR	89.2037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.27777
PM7_Total_Energy_ev	-2817.63997
PM7_Electronic_Energy_ev	-21028.39253
PM7_Dipole_Debye	20.31016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	306.97
PM7_COSMO_Volue_cubic_ang	355.44
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	5.632
PM7_Global_Hardness_ev	2.816
PM7_Global_Softness_ev	0.35511363636363635
PM7_Chemical_Potential_ev	-6.932
PM7_Electronigativity_ev	6.932
PM7_Back_Donation_Energy_ev	-0.704
PM7_Electrophilicity_ev	8.532071022727273
OPENEYE_Name	dimethyl(3-thieno[3,4-b][1,4]benzothiazin-9-ylpropyl)ammonium
SMILES	c1ccc2c(c1)N(c3cscc3S2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2Sc2c1csc2)C
InChI	1/C15H18N2S2/c1-16(2)8-5-9-17-12-6-3-4-7-14(12)19-15-11-18-10-13(15)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3/p+1/fC15H19N2S2/h16H/q+1
InChI_3D	1S/C15H18N2S2/c1-16(2)8-5-9-17-12-6-3-4-7-14(12)19-15-11-18-10-13(15)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,13,3,4,15,14,5,6,7,8,9,10,17,16,18,19/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+SSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;d6s8;;;;s13;s13;s7s8s14;s11s12s15;s5s6;s9s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;4.4313,.3108,0;4.4307,-1.3199,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.5958,4.5053,0;2.5945,5.5067,0;2.5985,2.5067,0;2.5999,1.5067,0;2.5972,3.5067,0;2.6012,.5067,0;2.5958,4.5067,0;5.0234,-.5047,0;2.6037,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;4.586,.7863,0;4.585,-1.7955,0;1.5965,4.0053,0;1.5951,5.0053,0;1.0958,4.5047,0;2.0945,5.506,0;3.0944,5.5074,0;2.5938,6.0067,0;2.0985,2.506,0;3.0985,2.5074,0;3.0998,1.5074,0;2.0999,1.506,0;2.0972,3.506,0;3.0971,3.5074,0;3.0958,4.5074,0;
Duplicates	CHEMBL111055_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p7.sdf