CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192597_t0 (106153)

Formula C₉H₁₁N₃O₂S

MW 225.26

InChIKey SWNYGIWPDOFXMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 2.0226

PSA 91.09

MR 63.7115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.68948

PM7_Total_Energy_ev -2576.38371

PM7_Electronic_Energy_ev -15744.2452

PM7_Dipole_Debye 3.67466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 227.82

PM7_COSMO_Volue_cubic_ang 252.08

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.1648512

OPENEYE_Name 4-(3-nitro-2-pyridyl)thiomorpholine

SMILES c1cc(c(nc1)N2CCSCC2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccnc1N1CCSCC1

InChI 1/C9H11N3O2S/c13-12(14)8-2-1-3-10-9(8)11-4-6-15-7-5-11/h1-3H,4-7H2

InChI_3D 1S/C9H12N3O2S/c13-12(14)8-2-1-3-10-9(8)11-4-6-15-7-5-11/h1-3H,4-7H2,(H,13,14)

AuxInfo 1/0/N:1,2,3,6,7,8,9,4,5,10,11,12,13,14,15/E:(4,5)(6,7)(13,14)/CRV:12.5/rA:26nCCCCCCCCCNNN+O-OSHHHHHHHHHHH/rB:d1;s1;s2;d4;;;s6;s7;d3s5;s5s6s7;s4;s12;d12;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;0,2.0104,0;1.735,2.0001,0;2.3818,-.3797,0;3.2485,.119,0;2.3803,-1.3797,0;3.479,3.0002,0;-1.3001,.2469,0;0,-.5,0;-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;

Duplicates ChEBI192597_t0;ChEBI192597_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192597_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192597_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192597_t0.sdf

Formula	C₉H₁₁N₃O₂S
MW	225.26
InChIKey	SWNYGIWPDOFXMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	2.0226
PSA	91.09
MR	63.7115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.68948
PM7_Total_Energy_ev	-2576.38371
PM7_Electronic_Energy_ev	-15744.2452
PM7_Dipole_Debye	3.67466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	227.82
PM7_COSMO_Volue_cubic_ang	252.08
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.1648512
OPENEYE_Name	4-(3-nitro-2-pyridyl)thiomorpholine
SMILES	c1cc(c(nc1)N2CCSCC2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccnc1N1CCSCC1
InChI	1/C9H11N3O2S/c13-12(14)8-2-1-3-10-9(8)11-4-6-15-7-5-11/h1-3H,4-7H2
InChI_3D	1S/C9H12N3O2S/c13-12(14)8-2-1-3-10-9(8)11-4-6-15-7-5-11/h1-3H,4-7H2,(H,13,14)
AuxInfo	1/0/N:1,2,3,6,7,8,9,4,5,10,11,12,13,14,15/E:(4,5)(6,7)(13,14)/CRV:12.5/rA:26nCCCCCCCCCNNN+O-OSHHHHHHHHHHH/rB:d1;s1;s2;d4;;;s6;s7;d3s5;s5s6s7;s4;s12;d12;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;0,2.0104,0;1.735,2.0001,0;2.3818,-.3797,0;3.2485,.119,0;2.3803,-1.3797,0;3.479,3.0002,0;-1.3001,.2469,0;0,-.5,0;-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;
Duplicates	ChEBI192597_t0;ChEBI192597_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192597_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192597_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192597_t0.sdf