CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188811 (2530806)

Formula C₁₄H₁₀N₂O₂S

MW 270.31

InChIKey QFAXQDPHTLZIOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.9889

PSA 80.2

MR 73.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.1865

PM7_Total_Energy_ev -2993.16452

PM7_Electronic_Energy_ev -19310.41145

PM7_Dipole_Debye 5.10377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 276.26

PM7_COSMO_Volue_cubic_ang 300.71

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.686816562415012

OPENEYE_Name 1-[3-(thiazole-2-carbonyl)indol-1-yl]ethanone

SMILES c1ccc2c(c1)c(cn2C(=O)C)C(=O)c3nccs3

Canonical_SMILES O=C(c1cn(c2c1cccc2)C(=O)C)c1nccs1

InChI 1/C14H10N2O2S/c1-9(17)16-8-11(10-4-2-3-5-12(10)16)13(18)14-15-6-7-19-14/h2-8H,1H3

InChI_3D 1S/C14H10N2O2S/c1-9(17)16-8-11(10-4-2-3-5-12(10)16)13(18)14-15-6-7-19-14/h2-8H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,7,6,13,8,9,10,12,11,15,16,18,17,19/rA:29nCCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s8;d4s8;;s9s11;;s13;s5d11;s6s10s13;d12;d13;s7s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.5938,-1.3017,0;3.2858,.5023,0;5.3846,-2.2795,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9809,-1.4715,0;3.0028,-1.2636,0;3.0028,2.268,0;3.981,2.4759,0;4.7259,-.8021,0;2.6938,1.3169,0;2.3336,-2.0067,0;2.3337,3.0111,0;4.3903,-2.3888,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0506,-1.0983,0;3.7858,.5023,0;5.7197,-2.6506,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;

Duplicates CHEMBL5188811

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188811.sdf

Formula	C₁₄H₁₀N₂O₂S
MW	270.31
InChIKey	QFAXQDPHTLZIOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.9889
PSA	80.2
MR	73.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.1865
PM7_Total_Energy_ev	-2993.16452
PM7_Electronic_Energy_ev	-19310.41145
PM7_Dipole_Debye	5.10377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	276.26
PM7_COSMO_Volue_cubic_ang	300.71
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.686816562415012
OPENEYE_Name	1-[3-(thiazole-2-carbonyl)indol-1-yl]ethanone
SMILES	c1ccc2c(c1)c(cn2C(=O)C)C(=O)c3nccs3
Canonical_SMILES	O=C(c1cn(c2c1cccc2)C(=O)C)c1nccs1
InChI	1/C14H10N2O2S/c1-9(17)16-8-11(10-4-2-3-5-12(10)16)13(18)14-15-6-7-19-14/h2-8H,1H3
InChI_3D	1S/C14H10N2O2S/c1-9(17)16-8-11(10-4-2-3-5-12(10)16)13(18)14-15-6-7-19-14/h2-8H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,7,6,13,8,9,10,12,11,15,16,18,17,19/rA:29nCCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s8;d4s8;;s9s11;;s13;s5d11;s6s10s13;d12;d13;s7s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.5938,-1.3017,0;3.2858,.5023,0;5.3846,-2.2795,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9809,-1.4715,0;3.0028,-1.2636,0;3.0028,2.268,0;3.981,2.4759,0;4.7259,-.8021,0;2.6938,1.3169,0;2.3336,-2.0067,0;2.3337,3.0111,0;4.3903,-2.3888,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0506,-1.0983,0;3.7858,.5023,0;5.7197,-2.6506,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;
Duplicates	CHEMBL5188811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188811.sdf