CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108803_p0 (9433)

Formula C₁₆H₁₅N₃OS₂

MW 329.43

InChIKey LQMHETJXEAGMOZ-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.3776

PSA 115.7

MR 96.9014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.07482

PM7_Total_Energy_ev -3374.39419

PM7_Electronic_Energy_ev -24386.21264

PM7_Dipole_Debye 2.61885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 324.9

PM7_COSMO_Volue_cubic_ang 366.23

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 3.3729240199522272

OPENEYE_Name (11~{R})-5-amino-11-benzyl-4,8-dithia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c1ccc(cc1)CN2Cc3c(c4c(s3)nc(sc4=O)N)CC2

Canonical_SMILES Nc1nc2sc3c(c2c(=O)s1)CCN(C3)Cc1ccccc1

InChI 1/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)/f/h17H2

InChI_3D 1S/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)

AuxInfo 1/1/N:1,2,3,4,5,13,15,16,14,8,7,9,6,10,11,12,19,17,18,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNNOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;s8;s10d12;s14s15s16;s12;d11;s9s10;s11s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;/rC:8.8734,.7732,0;8.5587,-.1761,0;8.2131,1.5242,0;7.5737,-.3763,0;7.228,1.3239,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;5.9234,.1734,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;2.4666,1.122,0;.3065,-.9587,0;9.3634,.8728,0;8.8905,-.5501,0;8.3725,1.9981,0;7.4163,-.8509,0;6.8979,1.6994,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;6.023,-.3166,0;5.8237,.6634,0;-1.3137,-.1556,0;-1.1284,.6904,0;

Duplicates CHEMBL108803_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p0.sdf

Formula	C₁₆H₁₅N₃OS₂
MW	329.43
InChIKey	LQMHETJXEAGMOZ-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.3776
PSA	115.7
MR	96.9014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.07482
PM7_Total_Energy_ev	-3374.39419
PM7_Electronic_Energy_ev	-24386.21264
PM7_Dipole_Debye	2.61885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	324.9
PM7_COSMO_Volue_cubic_ang	366.23
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	3.3729240199522272
OPENEYE_Name	(11~{R})-5-amino-11-benzyl-4,8-dithia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)CN2Cc3c(c4c(s3)nc(sc4=O)N)CC2
Canonical_SMILES	Nc1nc2sc3c(c2c(=O)s1)CCN(C3)Cc1ccccc1
InChI	1/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)/f/h17H2
InChI_3D	1S/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)
AuxInfo	1/1/N:1,2,3,4,5,13,15,16,14,8,7,9,6,10,11,12,19,17,18,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNNOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;s8;s10d12;s14s15s16;s12;d11;s9s10;s11s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;/rC:8.8734,.7732,0;8.5587,-.1761,0;8.2131,1.5242,0;7.5737,-.3763,0;7.228,1.3239,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;5.9234,.1734,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;2.4666,1.122,0;.3065,-.9587,0;9.3634,.8728,0;8.8905,-.5501,0;8.3725,1.9981,0;7.4163,-.8509,0;6.8979,1.6994,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;6.023,-.3166,0;5.8237,.6634,0;-1.3137,-.1556,0;-1.1284,.6904,0;
Duplicates	CHEMBL108803_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p0.sdf