CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192728_p0 (106284)

Formula C₁₁H₁₃N₃S

MW 219.3

InChIKey FJGAJXIEIOCUFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

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 1.28

logP 2.0997

PSA 56.4

MR 70.9787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.82784

PM7_Total_Energy_ev -2260.99853

PM7_Electronic_Energy_ev -14497.0172

PM7_Dipole_Debye 2.47564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 235.73

PM7_COSMO_Volue_cubic_ang 258.6

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.6986072562508268

OPENEYE_Name 7-piperazin-1-ylthieno[2,3-c]pyridine

SMILES c1cnc(c2c1ccs2)N3CCNCC3

Canonical_SMILES N1CCN(CC1)c1nccc2c1scc2

InChI 1/C11H13N3S/c1-3-13-11(10-9(1)2-8-15-10)14-6-4-12-5-7-14/h1-3,8,12H,4-7H2

InChI_3D 1S/C11H13N3S/c1-3-13-11(10-9(1)2-8-15-10)14-6-4-12-5-7-14/h1-3,8,12H,4-7H2

AuxInfo 1/0/N:1,2,3,8,9,10,11,4,5,6,7,13,12,14,15/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:;d1;d2;s1s2;d5;s6;;;s8;s9;s3d7;s8s9;s7s10s11;s4s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:.868,-.4978,0;2.6938,-.3125,0;;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;1.7354,4.0264,0;.0006,4.0264,0;1.7354,3.0213,0;.0006,3.0213,0;0,1.0058,0;.868,4.524,0;.868,2.5138,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;-.4327,-.2506,0;3.7858,.5023,0;1.9055,4.4966,0;2.2279,3.94,0;-.4919,3.94,0;-.1695,4.4966,0;2.2276,3.1091,0;1.9082,2.5521,0;-.1722,2.5521,0;-.4916,3.1091,0;.868,5.024,0;

Duplicates ChEBI192728_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p0.sdf

Formula	C₁₁H₁₃N₃S
MW	219.3
InChIKey	FJGAJXIEIOCUFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
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	1.28
logP	2.0997
PSA	56.4
MR	70.9787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.82784
PM7_Total_Energy_ev	-2260.99853
PM7_Electronic_Energy_ev	-14497.0172
PM7_Dipole_Debye	2.47564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	235.73
PM7_COSMO_Volue_cubic_ang	258.6
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.6986072562508268
OPENEYE_Name	7-piperazin-1-ylthieno[2,3-c]pyridine
SMILES	c1cnc(c2c1ccs2)N3CCNCC3
Canonical_SMILES	N1CCN(CC1)c1nccc2c1scc2
InChI	1/C11H13N3S/c1-3-13-11(10-9(1)2-8-15-10)14-6-4-12-5-7-14/h1-3,8,12H,4-7H2
InChI_3D	1S/C11H13N3S/c1-3-13-11(10-9(1)2-8-15-10)14-6-4-12-5-7-14/h1-3,8,12H,4-7H2
AuxInfo	1/0/N:1,2,3,8,9,10,11,4,5,6,7,13,12,14,15/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:;d1;d2;s1s2;d5;s6;;;s8;s9;s3d7;s8s9;s7s10s11;s4s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:.868,-.4978,0;2.6938,-.3125,0;;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;1.7354,4.0264,0;.0006,4.0264,0;1.7354,3.0213,0;.0006,3.0213,0;0,1.0058,0;.868,4.524,0;.868,2.5138,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;-.4327,-.2506,0;3.7858,.5023,0;1.9055,4.4966,0;2.2279,3.94,0;-.4919,3.94,0;-.1695,4.4966,0;2.2276,3.1091,0;1.9082,2.5521,0;-.1722,2.5521,0;-.4916,3.1091,0;.868,5.024,0;
Duplicates	ChEBI192728_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p0.sdf