CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110101 (10895)

Formula C₁₆H₁₇NO₃S₃

MW 367.5

InChIKey ZUOCTFMQFZLZCA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 4.2003

PSA 135.2

MR 99.0923

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.1394

PM7_Total_Energy_ev -3795.991

PM7_Electronic_Energy_ev -28921.66124

PM7_Dipole_Debye 5.1746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 342.62

PM7_COSMO_Volue_cubic_ang 416.28

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 3.201586289984635

OPENEYE_Name 1-cyclopropyl-6,7,8-tris(methylsulfanyl)-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1SC)SC)SC)n(cc(c2=O)C(=O)O)C3CC3

Canonical_SMILES CSc1cc2c(c(c1SC)SC)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C16H17NO3S3/c1-21-11-6-9-12(15(23-3)14(11)22-2)17(8-4-5-8)7-10(13(9)18)16(19)20/h6-8H,4-5H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H17NO3S3/c1-21-11-6-9-12(15(23-3)14(11)22-2)17(8-4-5-8)7-10(13(9)18)16(19)20/h6-8H,4-5H2,1-3H3,(H,19,20)

AuxInfo 1/1/N:14,16,15,11,12,1,7,13,2,9,4,3,8,6,5,10,17,18,19,20,21,23,22/E:(4,5)(19,20)/F:14,16,15,11,12,1,7,13,2,9,4,3,8,6,5,10,17,18,20,19,21,23,22/E:(4,5)/rA:40nCCCCCCCCCCCCCCCCNOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;s2;d7s8;s9;;s11;s11s12;;;;s3s7s13;d8;d10;s10;s4s14;s5s15;s6s16;s1;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;2.6176,3.2625,0;-.8638,-1.5013,0;.0047,3.0185,0;-1.732,1.0038,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;-.8675,1.5063,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;2.1255,3.3511,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.2453,2.5855,0;.2547,3.4515,0;-.4283,3.2685,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;5.6441,-.2694,0;

Duplicates CHEMBL110101

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110101.sdf

Formula	C₁₆H₁₇NO₃S₃
MW	367.5
InChIKey	ZUOCTFMQFZLZCA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	4.2003
PSA	135.2
MR	99.0923
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.1394
PM7_Total_Energy_ev	-3795.991
PM7_Electronic_Energy_ev	-28921.66124
PM7_Dipole_Debye	5.1746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	342.62
PM7_COSMO_Volue_cubic_ang	416.28
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	3.201586289984635
OPENEYE_Name	1-cyclopropyl-6,7,8-tris(methylsulfanyl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1SC)SC)SC)n(cc(c2=O)C(=O)O)C3CC3
Canonical_SMILES	CSc1cc2c(c(c1SC)SC)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C16H17NO3S3/c1-21-11-6-9-12(15(23-3)14(11)22-2)17(8-4-5-8)7-10(13(9)18)16(19)20/h6-8H,4-5H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H17NO3S3/c1-21-11-6-9-12(15(23-3)14(11)22-2)17(8-4-5-8)7-10(13(9)18)16(19)20/h6-8H,4-5H2,1-3H3,(H,19,20)
AuxInfo	1/1/N:14,16,15,11,12,1,7,13,2,9,4,3,8,6,5,10,17,18,19,20,21,23,22/E:(4,5)(19,20)/F:14,16,15,11,12,1,7,13,2,9,4,3,8,6,5,10,17,18,20,19,21,23,22/E:(4,5)/rA:40nCCCCCCCCCCCCCCCCNOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;s2;d7s8;s9;;s11;s11s12;;;;s3s7s13;d8;d10;s10;s4s14;s5s15;s6s16;s1;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;2.6176,3.2625,0;-.8638,-1.5013,0;.0047,3.0185,0;-1.732,1.0038,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;-.8675,1.5063,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;2.1255,3.3511,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.2453,2.5855,0;.2547,3.4515,0;-.4283,3.2685,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;5.6441,-.2694,0;
Duplicates	CHEMBL110101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110101.sdf