CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112354 (13532)

Formula C₁₇H₁₆N₂OS

MW 296.39

InChIKey UNGGLDZQUWFXEF-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 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.8649

PSA 53.6

MR 90.783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.04571

PM7_Total_Energy_ev -3147.26127

PM7_Electronic_Energy_ev -21854.17865

PM7_Dipole_Debye 1.48308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 313.76

PM7_COSMO_Volue_cubic_ang 345.17

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 2.903714437149501

OPENEYE_Name 4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine

SMILES c1ccc2c(c1)nc(s2)c3ccc(cc3)N4CCOCC4

Canonical_SMILES O1CCN(CC1)c1ccc(cc1)c1nc2c(s1)cccc2

InChI 1/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2

InChI_3D 1S/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2

AuxInfo 1/0/N:1,2,5,8,3,4,6,7,14,15,16,17,9,11,10,12,13,18,19,20,21/E:(5,6)(7,8)(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;;s14;s15;s10d13;s11s14s15;s16s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;7.7936,1.3701,0;7.7938,-.3649,0;8.7988,1.3701,0;8.799,-.3649,0;2.6938,-.3125,0;7.2962,.5025,0;9.3066,.5026,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;7.3235,1.5401,0;7.88,1.8626,0;7.8801,-.8574,0;7.3236,-.5351,0;8.711,1.8623,0;9.268,1.543,0;9.2681,-.5377,0;8.7112,-.8571,0;

Duplicates CHEMBL112354

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112354.sdf

Formula	C₁₇H₁₆N₂OS
MW	296.39
InChIKey	UNGGLDZQUWFXEF-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	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.8649
PSA	53.6
MR	90.783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.04571
PM7_Total_Energy_ev	-3147.26127
PM7_Electronic_Energy_ev	-21854.17865
PM7_Dipole_Debye	1.48308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	313.76
PM7_COSMO_Volue_cubic_ang	345.17
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	2.903714437149501
OPENEYE_Name	4-[4-(1,3-benzothiazol-2-yl)phenyl]morpholine
SMILES	c1ccc2c(c1)nc(s2)c3ccc(cc3)N4CCOCC4
Canonical_SMILES	O1CCN(CC1)c1ccc(cc1)c1nc2c(s1)cccc2
InChI	1/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2
InChI_3D	1S/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2
AuxInfo	1/0/N:1,2,5,8,3,4,6,7,14,15,16,17,9,11,10,12,13,18,19,20,21/E:(5,6)(7,8)(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;;s14;s15;s10d13;s11s14s15;s16s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;7.7936,1.3701,0;7.7938,-.3649,0;8.7988,1.3701,0;8.799,-.3649,0;2.6938,-.3125,0;7.2962,.5025,0;9.3066,.5026,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;7.3235,1.5401,0;7.88,1.8626,0;7.8801,-.8574,0;7.3236,-.5351,0;8.711,1.8623,0;9.268,1.543,0;9.2681,-.5377,0;8.7112,-.8571,0;
Duplicates	CHEMBL112354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112354.sdf