CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107445 (7943)

Formula C₁₆H₁₄N₂O₂S

MW 298.36

InChIKey FGHBVZQFENUTPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.8598

PSA 70.67

MR 87.5235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.2682

PM7_Total_Energy_ev -3293.36325

PM7_Electronic_Energy_ev -22801.00295

PM7_Dipole_Debye 3.69553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 302.63

PM7_COSMO_Volue_cubic_ang 332.36

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 3.2896273925846606

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

SMILES c1ccc2c(c1)c3cc(ncc3s2)C(=O)N4CCOCC4

Canonical_SMILES O=C(c1ncc2c(c1)c1ccccc1s2)N1CCOCC1

InChI 1/C16H14N2O2S/c19-16(18-5-7-20-8-6-18)13-9-12-11-3-1-2-4-14(11)21-15(12)10-17-13/h1-4,9-10H,5-8H2

InChI_3D 1S/C16H14N2O2S/c19-16(18-5-7-20-8-6-18)13-9-12-11-3-1-2-4-14(11)21-15(12)10-17-13/h1-4,9-10H,5-8H2

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,5,6,7,8,11,9,10,12,17,18,19,20,21/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;;s13;s14;s6d11;s12s13s14;d12;s15s16;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/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;-6.588,-.505,0;-6.9584,-2.2,0;-7.5701,-.2904,0;-7.9405,-1.9854,0;-4.9434,.0258,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-8.2513,-1.0295,0;-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;-6.0924,-.4392,0;-6.5672,-.0054,0;-7.1479,-2.6627,0;-6.5354,-2.4666,0;-7.3792,.1717,0;-7.9915,-.0214,0;-8.4357,-2.0541,0;-7.9598,-2.485,0;

Duplicates CHEMBL107445

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107445.sdf

Formula	C₁₆H₁₄N₂O₂S
MW	298.36
InChIKey	FGHBVZQFENUTPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.8598
PSA	70.67
MR	87.5235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.2682
PM7_Total_Energy_ev	-3293.36325
PM7_Electronic_Energy_ev	-22801.00295
PM7_Dipole_Debye	3.69553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	302.63
PM7_COSMO_Volue_cubic_ang	332.36
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	3.2896273925846606
OPENEYE_Name	benzothiopheno[2,3-c]pyridin-3-yl(morpholino)methanone
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)N4CCOCC4
Canonical_SMILES	O=C(c1ncc2c(c1)c1ccccc1s2)N1CCOCC1
InChI	1/C16H14N2O2S/c19-16(18-5-7-20-8-6-18)13-9-12-11-3-1-2-4-14(11)21-15(12)10-17-13/h1-4,9-10H,5-8H2
InChI_3D	1S/C16H14N2O2S/c19-16(18-5-7-20-8-6-18)13-9-12-11-3-1-2-4-14(11)21-15(12)10-17-13/h1-4,9-10H,5-8H2
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,5,6,7,8,11,9,10,12,17,18,19,20,21/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;;s13;s14;s6d11;s12s13s14;d12;s15s16;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/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;-6.588,-.505,0;-6.9584,-2.2,0;-7.5701,-.2904,0;-7.9405,-1.9854,0;-4.9434,.0258,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-8.2513,-1.0295,0;-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;-6.0924,-.4392,0;-6.5672,-.0054,0;-7.1479,-2.6627,0;-6.5354,-2.4666,0;-7.3792,.1717,0;-7.9915,-.0214,0;-8.4357,-2.0541,0;-7.9598,-2.485,0;
Duplicates	CHEMBL107445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107445.sdf