CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111055_p0 (11988)

Formula C₁₅H₁₈N₂S₂

MW 290.44

InChIKey SQOWFTDCLPVUQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

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 3.66

logP 4.3675

PSA 60.02

MR 87.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.73507

PM7_Total_Energy_ev -2810.63412

PM7_Electronic_Energy_ev -20683.41125

PM7_Dipole_Debye 4.30827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.355

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 304.55

PM7_COSMO_Volue_cubic_ang 349.74

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 7.355

PM7_Energy_Gap_ev 6.957

PM7_Global_Hardness_ev 3.4785

PM7_Global_Softness_ev 0.2874802357337933

PM7_Chemical_Potential_ev -3.8765

PM7_Electronigativity_ev 3.8765

PM7_Back_Donation_Energy_ev -0.869625

PM7_Electrophilicity_ev 2.160019009630588

OPENEYE_Name ~{N},~{N}-dimethyl-3-thieno[3,4-b][1,4]benzothiazin-9-yl-propan-1-amine

SMILES c1ccc2c(c1)N(c3cscc3S2)CCCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/N:11,12,1,2,13,3,4,15,14,5,6,7,8,9,10,17,16,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHH/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;/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;3.4611,5.0079,0;1.7291,5.0055,0;2.5985,2.5067,0;2.5999,1.5067,0;2.5971,3.5067,0;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;3.2106,5.4405,0;3.7117,4.5752,0;3.8938,5.2584,0;1.4797,4.5722,0;1.9785,5.4389,0;1.2958,5.2549,0;3.0985,2.5074,0;2.0985,2.506,0;3.0998,1.5074,0;2.0999,1.506,0;3.0971,3.5074,0;2.0972,3.506,0;

Duplicates CHEMBL111055_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p0.sdf

Formula	C₁₅H₁₈N₂S₂
MW	290.44
InChIKey	SQOWFTDCLPVUQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
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	3.66
logP	4.3675
PSA	60.02
MR	87.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.73507
PM7_Total_Energy_ev	-2810.63412
PM7_Electronic_Energy_ev	-20683.41125
PM7_Dipole_Debye	4.30827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.355
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	304.55
PM7_COSMO_Volue_cubic_ang	349.74
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	7.355
PM7_Energy_Gap_ev	6.957
PM7_Global_Hardness_ev	3.4785
PM7_Global_Softness_ev	0.2874802357337933
PM7_Chemical_Potential_ev	-3.8765
PM7_Electronigativity_ev	3.8765
PM7_Back_Donation_Energy_ev	-0.869625
PM7_Electrophilicity_ev	2.160019009630588
OPENEYE_Name	~{N},~{N}-dimethyl-3-thieno[3,4-b][1,4]benzothiazin-9-yl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3cscc3S2)CCCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/N:11,12,1,2,13,3,4,15,14,5,6,7,8,9,10,17,16,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHH/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;/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;3.4611,5.0079,0;1.7291,5.0055,0;2.5985,2.5067,0;2.5999,1.5067,0;2.5971,3.5067,0;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;3.2106,5.4405,0;3.7117,4.5752,0;3.8938,5.2584,0;1.4797,4.5722,0;1.9785,5.4389,0;1.2958,5.2549,0;3.0985,2.5074,0;2.0985,2.506,0;3.0998,1.5074,0;2.0999,1.506,0;3.0971,3.5074,0;2.0972,3.506,0;
Duplicates	CHEMBL111055_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111055_p0.sdf