CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194982_p7 (108179)

Formula C₁₁H₁₈N₃S

MW 224.34

InChIKey KEXCZGSQJYTNRX-GWWSYOAHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.393

PSA 58.04

MR 70.3024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.53622

PM7_Total_Energy_ev -2322.6055

PM7_Electronic_Energy_ev -15592.81972

PM7_Dipole_Debye 18.38634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -4.372

PM7_COSMO_Area_square_ang 260.42

PM7_COSMO_Volue_cubic_ang 282.76

PM7_Electron_Affinity_ev 4.372

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 6.293

PM7_Global_Hardness_ev 3.1465

PM7_Global_Softness_ev 0.3178134435086604

PM7_Chemical_Potential_ev -7.5185

PM7_Electronigativity_ev 7.5185

PM7_Back_Donation_Energy_ev -0.786625

PM7_Electrophilicity_ev 8.982654099793422

OPENEYE_Name methyl-[(2-thiomorpholino-4-pyridyl)methyl]ammonium

SMILES c1cnc(cc1C[NH2+]C)N2CCSCC2

Canonical_SMILES C[NH2+]Cc1ccnc(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/p+1/fC11H18N3S/h12H/q+1

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/p+1

AuxInfo 1/1/N:10,1,3,6,7,8,9,2,11,4,5,14,12,13,15/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/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;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;-2,-1.75,0;0,-1.75,0;0,2.0104,0;1.735,2.0001,0;-1,-1.75,0;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;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;

Duplicates ChEBI194982_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p7.sdf

Formula	C₁₁H₁₈N₃S
MW	224.34
InChIKey	KEXCZGSQJYTNRX-GWWSYOAHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.393
PSA	58.04
MR	70.3024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.53622
PM7_Total_Energy_ev	-2322.6055
PM7_Electronic_Energy_ev	-15592.81972
PM7_Dipole_Debye	18.38634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-4.372
PM7_COSMO_Area_square_ang	260.42
PM7_COSMO_Volue_cubic_ang	282.76
PM7_Electron_Affinity_ev	4.372
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	6.293
PM7_Global_Hardness_ev	3.1465
PM7_Global_Softness_ev	0.3178134435086604
PM7_Chemical_Potential_ev	-7.5185
PM7_Electronigativity_ev	7.5185
PM7_Back_Donation_Energy_ev	-0.786625
PM7_Electrophilicity_ev	8.982654099793422
OPENEYE_Name	methyl-[(2-thiomorpholino-4-pyridyl)methyl]ammonium
SMILES	c1cnc(cc1C[NH2+]C)N2CCSCC2
Canonical_SMILES	C[NH2+]Cc1ccnc(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/p+1/fC11H18N3S/h12H/q+1
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/p+1
AuxInfo	1/1/N:10,1,3,6,7,8,9,2,11,4,5,14,12,13,15/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/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;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;-2,-1.75,0;0,-1.75,0;0,2.0104,0;1.735,2.0001,0;-1,-1.75,0;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;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;
Duplicates	ChEBI194982_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p7.sdf