CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192654 (106220)

Formula C₁₄H₁₅N₃O₂S

MW 289.35

InChIKey PTQNJMYBYSAHDW-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.6851

PSA 82.7

MR 82.4547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.06313

PM7_Total_Energy_ev -3247.20408

PM7_Electronic_Energy_ev -21506.81964

PM7_Dipole_Debye 2.5586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 302.84

PM7_COSMO_Volue_cubic_ang 326.76

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.8432067444876785

OPENEYE_Name ~{N}-[5-(2-pyridyl)-2-thienyl]morpholine-4-carboxamide

SMILES c1ccnc(c1)c2ccc(s2)NC(=O)N3CCOCC3

Canonical_SMILES O=C(N1CCOCC1)Nc1ccc(s1)c1ccccn1

InChI 1/C14H15N3O2S/c18-14(17-7-9-19-10-8-17)16-13-5-4-12(20-13)11-3-1-2-6-15-11/h1-6H,7-10H2,(H,16,18)/f/h16H

InChI_3D 1S/C14H15N3O2S/c18-14(17-7-9-19-10-8-17)16-13-5-4-12(20-13)11-3-1-2-6-15-11/h1-6H,7-10H2,(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,13,14,7,8,9,10,15,17,16,18,19,20/E:(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4s7;d5;;;;s11;s12;d6s7;s10s11s12;s9s10;d10;s13s14;s8s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;2.6501,4.9236,0;2.4748,6.6454,0;4.0565,5.9321,0;2.8881,7.5617,0;4.4697,6.8485,0;0,2.0104,0;3.0611,5.8352,0;3.234,4.1118,0;1.655,4.8239,0;3.8876,7.6679,0;1.8395,2.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;2.1265,6.2867,0;2.0614,6.9265,0;4.5409,5.8084,0;4.0182,5.4336,0;2.4033,7.684,0;2.9234,8.0605,0;4.8201,7.2051,0;4.8823,6.5661,0;3.7315,4.1617,0;

Duplicates ChEBI192654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192654.sdf

Formula	C₁₄H₁₅N₃O₂S
MW	289.35
InChIKey	PTQNJMYBYSAHDW-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.6851
PSA	82.7
MR	82.4547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.06313
PM7_Total_Energy_ev	-3247.20408
PM7_Electronic_Energy_ev	-21506.81964
PM7_Dipole_Debye	2.5586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	302.84
PM7_COSMO_Volue_cubic_ang	326.76
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.8432067444876785
OPENEYE_Name	~{N}-[5-(2-pyridyl)-2-thienyl]morpholine-4-carboxamide
SMILES	c1ccnc(c1)c2ccc(s2)NC(=O)N3CCOCC3
Canonical_SMILES	O=C(N1CCOCC1)Nc1ccc(s1)c1ccccn1
InChI	1/C14H15N3O2S/c18-14(17-7-9-19-10-8-17)16-13-5-4-12(20-13)11-3-1-2-6-15-11/h1-6H,7-10H2,(H,16,18)/f/h16H
InChI_3D	1S/C14H15N3O2S/c18-14(17-7-9-19-10-8-17)16-13-5-4-12(20-13)11-3-1-2-6-15-11/h1-6H,7-10H2,(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,13,14,7,8,9,10,15,17,16,18,19,20/E:(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4s7;d5;;;;s11;s12;d6s7;s10s11s12;s9s10;d10;s13s14;s8s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;2.6501,4.9236,0;2.4748,6.6454,0;4.0565,5.9321,0;2.8881,7.5617,0;4.4697,6.8485,0;0,2.0104,0;3.0611,5.8352,0;3.234,4.1118,0;1.655,4.8239,0;3.8876,7.6679,0;1.8395,2.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;2.1265,6.2867,0;2.0614,6.9265,0;4.5409,5.8084,0;4.0182,5.4336,0;2.4033,7.684,0;2.9234,8.0605,0;4.8201,7.2051,0;4.8823,6.5661,0;3.7315,4.1617,0;
Duplicates	ChEBI192654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192654.sdf