CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194989_p7 (108189)

Formula C₁₂H₁₄NS

MW 204.31

InChIKey DRDAOZOONYPMPX-BKXBKSKJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.1083

PSA 44.85

MR 63.5874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.07012

PM7_Total_Energy_ev -2018.70562

PM7_Electronic_Energy_ev -12183.06103

PM7_Dipole_Debye 16.83788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.365

PM7_LUMO_Energy_ev -4.194

PM7_COSMO_Area_square_ang 247.17

PM7_COSMO_Volue_cubic_ang 259.02

PM7_Electron_Affinity_ev 4.194

PM7_Ionization_Energy_ev 11.365

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -7.7795

PM7_Electronigativity_ev 7.7795

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 8.439634674382932

OPENEYE_Name methyl-[[4-(2-thienyl)phenyl]methyl]ammonium

SMILES c1cc(sc1)c2ccc(cc2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(cc1)c1cccs1

InChI 1/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3/p+1/fC12H14NS/h13H/q+1

InChI_3D 1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3/p+1

AuxInfo 1/1/N:11,1,6,4,5,2,3,7,12,9,8,10,13,14/E:(4,5)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCN+SHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;;s9;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;/rC:;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;7.0321,2.8011,0;5.1291,2.1857,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-.7821,1.1061,0;6.8783,3.2768,0;7.186,2.3254,0;7.5079,2.9549,0;4.9753,2.6615,0;5.283,1.71,0;6.2345,2.0177,0;5.9268,2.9692,0;

Duplicates ChEBI194989_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p7.sdf

Formula	C₁₂H₁₄NS
MW	204.31
InChIKey	DRDAOZOONYPMPX-BKXBKSKJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.1083
PSA	44.85
MR	63.5874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.07012
PM7_Total_Energy_ev	-2018.70562
PM7_Electronic_Energy_ev	-12183.06103
PM7_Dipole_Debye	16.83788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.365
PM7_LUMO_Energy_ev	-4.194
PM7_COSMO_Area_square_ang	247.17
PM7_COSMO_Volue_cubic_ang	259.02
PM7_Electron_Affinity_ev	4.194
PM7_Ionization_Energy_ev	11.365
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-7.7795
PM7_Electronigativity_ev	7.7795
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	8.439634674382932
OPENEYE_Name	methyl-[[4-(2-thienyl)phenyl]methyl]ammonium
SMILES	c1cc(sc1)c2ccc(cc2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(cc1)c1cccs1
InChI	1/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3/p+1/fC12H14NS/h13H/q+1
InChI_3D	1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3/p+1
AuxInfo	1/1/N:11,1,6,4,5,2,3,7,12,9,8,10,13,14/E:(4,5)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCN+SHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;;s9;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;/rC:;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;7.0321,2.8011,0;5.1291,2.1857,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-.7821,1.1061,0;6.8783,3.2768,0;7.186,2.3254,0;7.5079,2.9549,0;4.9753,2.6615,0;5.283,1.71,0;6.2345,2.0177,0;5.9268,2.9692,0;
Duplicates	ChEBI194989_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p7.sdf