CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195120 (108314)

Formula C₁₀H₁₄N₂OS

MW 210.29

InChIKey KDJBEJVGUFHDPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.1921

PSA 61.66

MR 62.5978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.0889

PM7_Total_Energy_ev -2261.47379

PM7_Electronic_Energy_ev -13900.20244

PM7_Dipole_Debye 3.61712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 231.88

PM7_COSMO_Volue_cubic_ang 250.21

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.1565

PM7_Electronigativity_ev 4.1565

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.0638504658941583

OPENEYE_Name (2-thiomorpholino-4-pyridyl)methanol

SMILES c1cnc(cc1CO)N2CCSCC2

Canonical_SMILES OCc1ccnc(c1)N1CCSCC1

InChI 1/C10H14N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2

InChI_3D 1S/C10H14N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2

AuxInfo 1/0/N:1,3,6,7,8,9,2,10,4,5,11,12,13,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;s7;s4;s3d5;s5s6s7;s10;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;0,-2,0;3.479,3.0002,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI195120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195120.sdf

Formula	C₁₀H₁₄N₂OS
MW	210.29
InChIKey	KDJBEJVGUFHDPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.1921
PSA	61.66
MR	62.5978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.0889
PM7_Total_Energy_ev	-2261.47379
PM7_Electronic_Energy_ev	-13900.20244
PM7_Dipole_Debye	3.61712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	231.88
PM7_COSMO_Volue_cubic_ang	250.21
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.1565
PM7_Electronigativity_ev	4.1565
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.0638504658941583
OPENEYE_Name	(2-thiomorpholino-4-pyridyl)methanol
SMILES	c1cnc(cc1CO)N2CCSCC2
Canonical_SMILES	OCc1ccnc(c1)N1CCSCC1
InChI	1/C10H14N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2
InChI_3D	1S/C10H14N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2
AuxInfo	1/0/N:1,3,6,7,8,9,2,10,4,5,11,12,13,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;s7;s4;s3d5;s5s6s7;s10;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;0,-2,0;3.479,3.0002,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI195120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195120.sdf