CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187241 (101680)

Formula C₁₆H₁₅N₃O₂S

MW 313.37

InChIKey XXLAEKOWCYJOKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.9655

PSA 86.72

MR 90.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.59846

PM7_Total_Energy_ev -3492.39105

PM7_Electronic_Energy_ev -25199.55439

PM7_Dipole_Debye 3.67473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 314.71

PM7_COSMO_Volue_cubic_ang 351.13

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.136643711190382

OPENEYE_Name 3-(4-morpholinothieno[3,2-d]pyrimidin-2-yl)phenol

SMILES c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4

Canonical_SMILES Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)ccs2

InChI 1/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2

InChI_3D 1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,6,5,7,9,8,10,12,11,17,18,19,21,20,22/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;s7;;;s13;s14;s8d12;d11s12;s11s13s14;s15s16;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;-2.6004,-1.5062,0;2.6938,-.3125,0;-1.7373,-.0012,0;3.2858,.5023,0;-.8653,-.5013,0;1.736,-.0012,0;-2.6093,-.5011,0;1.736,1.0058,0;.868,1.5138,0;;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;.868,4.5242,0;-3.4767,-.0036,0;2.6938,1.3169,0;-1.7263,-2.5063,0;-.4316,-1.75,0;-3.032,-1.7588,0;2.8483,-.788,0;-1.7373,.4988,0;3.7858,.5023,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;-3.909,-.2549,0;

Duplicates ChEBI187241

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187241.sdf

Formula	C₁₆H₁₅N₃O₂S
MW	313.37
InChIKey	XXLAEKOWCYJOKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.9655
PSA	86.72
MR	90.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.59846
PM7_Total_Energy_ev	-3492.39105
PM7_Electronic_Energy_ev	-25199.55439
PM7_Dipole_Debye	3.67473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	314.71
PM7_COSMO_Volue_cubic_ang	351.13
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.136643711190382
OPENEYE_Name	3-(4-morpholinothieno[3,2-d]pyrimidin-2-yl)phenol
SMILES	c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4
Canonical_SMILES	Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)ccs2
InChI	1/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2
InChI_3D	1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,6,5,7,9,8,10,12,11,17,18,19,21,20,22/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;s7;;;s13;s14;s8d12;d11s12;s11s13s14;s15s16;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;-2.6004,-1.5062,0;2.6938,-.3125,0;-1.7373,-.0012,0;3.2858,.5023,0;-.8653,-.5013,0;1.736,-.0012,0;-2.6093,-.5011,0;1.736,1.0058,0;.868,1.5138,0;;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;.868,4.5242,0;-3.4767,-.0036,0;2.6938,1.3169,0;-1.7263,-2.5063,0;-.4316,-1.75,0;-3.032,-1.7588,0;2.8483,-.788,0;-1.7373,.4988,0;3.7858,.5023,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;-3.909,-.2549,0;
Duplicates	ChEBI187241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187241.sdf