CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194983_p7 (108181)

Formula C₁₁H₁₃N₂S

MW 205.3

InChIKey JSAZQLBHWDPNPA-SCPMCDDMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.5033

PSA 57.74

MR 61.3824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.39483

PM7_Total_Energy_ev -2068.33278

PM7_Electronic_Energy_ev -12233.86341

PM7_Dipole_Debye 17.98294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.687

PM7_LUMO_Energy_ev -4.592

PM7_COSMO_Area_square_ang 241.85

PM7_COSMO_Volue_cubic_ang 255.06

PM7_Electron_Affinity_ev 4.592

PM7_Ionization_Energy_ev 12.687

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -8.6395

PM7_Electronigativity_ev 8.6395

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 9.220625108091415

OPENEYE_Name methyl-[[5-(4-pyridyl)-2-thienyl]methyl]ammonium

SMILES c1cc(sc1c2ccncc2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(s1)c1ccncc1

InChI 1/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3/p+1/fC11H13N2S/h12H/q+1

InChI_3D 1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3/p+1

AuxInfo 1/1/N:10,2,1,3,4,5,6,11,7,9,8,13,12,14/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCNN+SHHHHHHHHHHHHH/rB:s1;;;d3;s4;s3d4;d1s7;d2;;s9;s5d6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;s13;/rC:.8107,-1.5853,0;.5017,-2.5379,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;-.4999,-2.5407,0;-2.7064,-2.1782,0;-1.0862,-3.3508,0;0,2.0104,0;-1.8963,-2.7645,0;-.8111,-1.5856,0;1.286,-1.43,0;.7962,-2.9419,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4132,-1.7731,0;-2.9996,-2.5832,0;-3.1114,-1.885,0;-.6812,-3.644,0;-1.3794,-3.7558,0;-2.1895,-3.1695,0;-1.6032,-2.3595,0;

Duplicates ChEBI194983_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p7.sdf

Formula	C₁₁H₁₃N₂S
MW	205.3
InChIKey	JSAZQLBHWDPNPA-SCPMCDDMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.5033
PSA	57.74
MR	61.3824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.39483
PM7_Total_Energy_ev	-2068.33278
PM7_Electronic_Energy_ev	-12233.86341
PM7_Dipole_Debye	17.98294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.687
PM7_LUMO_Energy_ev	-4.592
PM7_COSMO_Area_square_ang	241.85
PM7_COSMO_Volue_cubic_ang	255.06
PM7_Electron_Affinity_ev	4.592
PM7_Ionization_Energy_ev	12.687
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-8.6395
PM7_Electronigativity_ev	8.6395
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	9.220625108091415
OPENEYE_Name	methyl-[[5-(4-pyridyl)-2-thienyl]methyl]ammonium
SMILES	c1cc(sc1c2ccncc2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(s1)c1ccncc1
InChI	1/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3/p+1/fC11H13N2S/h12H/q+1
InChI_3D	1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3/p+1
AuxInfo	1/1/N:10,2,1,3,4,5,6,11,7,9,8,13,12,14/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCNN+SHHHHHHHHHHHHH/rB:s1;;;d3;s4;s3d4;d1s7;d2;;s9;s5d6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;s13;/rC:.8107,-1.5853,0;.5017,-2.5379,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;-.4999,-2.5407,0;-2.7064,-2.1782,0;-1.0862,-3.3508,0;0,2.0104,0;-1.8963,-2.7645,0;-.8111,-1.5856,0;1.286,-1.43,0;.7962,-2.9419,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4132,-1.7731,0;-2.9996,-2.5832,0;-3.1114,-1.885,0;-.6812,-3.644,0;-1.3794,-3.7558,0;-2.1895,-3.1695,0;-1.6032,-2.3595,0;
Duplicates	ChEBI194983_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p7.sdf