CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192728_p7 (106285)

Formula C₁₁H₁₄N₃S

MW 220.31

InChIKey FJGAJXIEIOCUFQ-HNLISPEANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

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 1.28

logP 2.3139

PSA 60.98

MR 71.9414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.76754

PM7_Total_Energy_ev -2268.07811

PM7_Electronic_Energy_ev -14817.88984

PM7_Dipole_Debye 14.61902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.159

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 237.68

PM7_COSMO_Volue_cubic_ang 262.61

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 11.159

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.5455

PM7_Electronigativity_ev 7.5455

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 7.878036564272866

OPENEYE_Name 7-piperazin-4-ium-1-ylthieno[2,3-c]pyridine

SMILES c1cnc(c2c1ccs2)N3CC[NH2+]CC3

Canonical_SMILES C1[NH2+]CCN(C1)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/p+1/fC11H14N3S/h12H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,8,9,10,11,4,5,6,7,13,12,14,15/E:(4,5)(6,7)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NSHHHHHHHHHHHHHH/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;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;.0006,4.0165,0;1.7354,4.0165,0;.0006,3.0114,0;1.7354,3.0114,0;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;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;.5459,4.9064,0;1.1901,4.9064,0;

Duplicates ChEBI192728_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p7.sdf

Formula	C₁₁H₁₄N₃S
MW	220.31
InChIKey	FJGAJXIEIOCUFQ-HNLISPEANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
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	1.28
logP	2.3139
PSA	60.98
MR	71.9414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.76754
PM7_Total_Energy_ev	-2268.07811
PM7_Electronic_Energy_ev	-14817.88984
PM7_Dipole_Debye	14.61902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.159
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	237.68
PM7_COSMO_Volue_cubic_ang	262.61
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	11.159
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.5455
PM7_Electronigativity_ev	7.5455
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	7.878036564272866
OPENEYE_Name	7-piperazin-4-ium-1-ylthieno[2,3-c]pyridine
SMILES	c1cnc(c2c1ccs2)N3CC[NH2+]CC3
Canonical_SMILES	C1[NH2+]CCN(C1)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/p+1/fC11H14N3S/h12H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,8,9,10,11,4,5,6,7,13,12,14,15/E:(4,5)(6,7)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NSHHHHHHHHHHHHHH/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;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;.0006,4.0165,0;1.7354,4.0165,0;.0006,3.0114,0;1.7354,3.0114,0;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;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;.5459,4.9064,0;1.1901,4.9064,0;
Duplicates	ChEBI192728_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192728_p7.sdf