CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105173 (5374)

Formula C₁₇H₁₆N₂OS

MW 296.39

InChIKey TVXRFJYVRFYDEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.0135

PSA 61.44

MR 91.2455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.71713

PM7_Total_Energy_ev -3148.4681

PM7_Electronic_Energy_ev -22623.28556

PM7_Dipole_Debye 3.10309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 308.53

PM7_COSMO_Volue_cubic_ang 340.33

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 3.178753141291271

OPENEYE_Name benzothiopheno[2,3-c]pyridin-3-yl(1-piperidyl)methanone

SMILES c1ccc2c(c1)c3cc(ncc3s2)C(=O)N4CCCCC4

Canonical_SMILES O=C(c1ncc2c(c1)c1ccccc1s2)N1CCCCC1

InChI 1/C17H16N2OS/c20-17(19-8-4-1-5-9-19)14-10-13-12-6-2-3-7-15(12)21-16(13)11-18-14/h2-3,6-7,10-11H,1,4-5,8-9H2

InChI_3D 1S/C17H16N2OS/c20-17(19-8-4-1-5-9-19)14-10-13-12-6-2-3-7-15(12)21-16(13)11-18-14/h2-3,6-7,10-11H,1,4-5,8-9H2

AuxInfo 1/0/N:13,1,2,14,15,3,4,16,17,5,6,7,8,11,9,10,12,18,19,20,21/E:(4,5)(8,9)/rA:37nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s13;s14;s15;s6d11;s12s16s17;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-8.2513,-1.0295,0;-7.9504,-1.9832,0;-7.58,-.2882,0;-6.9684,-2.1978,0;-6.598,-.5028,0;-4.9434,.0258,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-8.5572,-.634,0;-8.6943,-1.2613,0;-8.4461,-2.049,0;-7.9712,-2.4828,0;-7.3905,.1745,0;-8.003,-.0217,0;-7.1593,-2.66,0;-6.547,-2.4669,0;-6.1027,-.4341,0;-6.5787,-.0032,0;

Duplicates CHEMBL105173

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105173.sdf

Formula	C₁₇H₁₆N₂OS
MW	296.39
InChIKey	TVXRFJYVRFYDEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.0135
PSA	61.44
MR	91.2455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.71713
PM7_Total_Energy_ev	-3148.4681
PM7_Electronic_Energy_ev	-22623.28556
PM7_Dipole_Debye	3.10309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	308.53
PM7_COSMO_Volue_cubic_ang	340.33
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	3.178753141291271
OPENEYE_Name	benzothiopheno[2,3-c]pyridin-3-yl(1-piperidyl)methanone
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)N4CCCCC4
Canonical_SMILES	O=C(c1ncc2c(c1)c1ccccc1s2)N1CCCCC1
InChI	1/C17H16N2OS/c20-17(19-8-4-1-5-9-19)14-10-13-12-6-2-3-7-15(12)21-16(13)11-18-14/h2-3,6-7,10-11H,1,4-5,8-9H2
InChI_3D	1S/C17H16N2OS/c20-17(19-8-4-1-5-9-19)14-10-13-12-6-2-3-7-15(12)21-16(13)11-18-14/h2-3,6-7,10-11H,1,4-5,8-9H2
AuxInfo	1/0/N:13,1,2,14,15,3,4,16,17,5,6,7,8,11,9,10,12,18,19,20,21/E:(4,5)(8,9)/rA:37nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s13;s14;s15;s6d11;s12s16s17;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-8.2513,-1.0295,0;-7.9504,-1.9832,0;-7.58,-.2882,0;-6.9684,-2.1978,0;-6.598,-.5028,0;-4.9434,.0258,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-8.5572,-.634,0;-8.6943,-1.2613,0;-8.4461,-2.049,0;-7.9712,-2.4828,0;-7.3905,.1745,0;-8.003,-.0217,0;-7.1593,-2.66,0;-6.547,-2.4669,0;-6.1027,-.4341,0;-6.5787,-.0032,0;
Duplicates	CHEMBL105173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105173.sdf