CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194982_p0 (108178)

Formula C₁₁H₁₇N₃S

MW 223.34

InChIKey KEXCZGSQJYTNRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.8101

PSA 53.46

MR 69.0447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.46182

PM7_Total_Energy_ev -2315.61911

PM7_Electronic_Energy_ev -15331.9033

PM7_Dipole_Debye 3.55644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 256.57

PM7_COSMO_Volue_cubic_ang 278.63

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.026686964795433

OPENEYE_Name ~{N}-methyl-1-(2-thiomorpholino-4-pyridyl)methanamine

SMILES c1cnc(cc1CNC)N2CCSCC2

Canonical_SMILES CNCc1ccnc(c1)N1CCSCC1

InChI 1/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3

InChI_3D 1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3

AuxInfo 1/0/N:10,1,3,6,7,8,9,2,11,4,5,14,12,13,15/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;s7;;s4;s3d5;s5s6s7;s10s11;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;/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;-.866,-2.5,0;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;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI194982_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.sdf

Formula	C₁₁H₁₇N₃S
MW	223.34
InChIKey	KEXCZGSQJYTNRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.8101
PSA	53.46
MR	69.0447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.46182
PM7_Total_Energy_ev	-2315.61911
PM7_Electronic_Energy_ev	-15331.9033
PM7_Dipole_Debye	3.55644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	256.57
PM7_COSMO_Volue_cubic_ang	278.63
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.026686964795433
OPENEYE_Name	~{N}-methyl-1-(2-thiomorpholino-4-pyridyl)methanamine
SMILES	c1cnc(cc1CNC)N2CCSCC2
Canonical_SMILES	CNCc1ccnc(c1)N1CCSCC1
InChI	1/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3
InChI_3D	1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3
AuxInfo	1/0/N:10,1,3,6,7,8,9,2,11,4,5,14,12,13,15/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;s7;;s4;s3d5;s5s6s7;s10s11;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;/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;-.866,-2.5,0;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;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI194982_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.sdf