CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194989_p0 (108188)

Formula C₁₂H₁₃NS

MW 203.3

InChIKey DRDAOZOONYPMPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.5254

PSA 40.27

MR 62.3297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.78057

PM7_Total_Energy_ev -2011.59777

PM7_Electronic_Energy_ev -11893.72919

PM7_Dipole_Debye 2.00289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 244.48

PM7_COSMO_Volue_cubic_ang 255.4

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.7138157012924844

OPENEYE_Name ~{N}-methyl-1-[4-(2-thienyl)phenyl]methanamine

SMILES c1cc(sc1)c2ccc(cc2)CNC

Canonical_SMILES CNCc1ccc(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

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

AuxInfo 1/0/N:11,1,6,4,5,2,3,7,12,9,8,10,13,14/E:(4,5)(6,7)/rA:27nCCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;;s9;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;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;6.8228,1.8232,0;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;7.1579,2.1944,0;6.4878,1.4521,0;7.1939,1.4882,0;5.283,1.71,0;4.9753,2.6615,0;6.1853,2.9823,0;

Duplicates ChEBI194989_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p0.sdf

Formula	C₁₂H₁₃NS
MW	203.3
InChIKey	DRDAOZOONYPMPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.5254
PSA	40.27
MR	62.3297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.78057
PM7_Total_Energy_ev	-2011.59777
PM7_Electronic_Energy_ev	-11893.72919
PM7_Dipole_Debye	2.00289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	244.48
PM7_COSMO_Volue_cubic_ang	255.4
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.7138157012924844
OPENEYE_Name	~{N}-methyl-1-[4-(2-thienyl)phenyl]methanamine
SMILES	c1cc(sc1)c2ccc(cc2)CNC
Canonical_SMILES	CNCc1ccc(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
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
AuxInfo	1/0/N:11,1,6,4,5,2,3,7,12,9,8,10,13,14/E:(4,5)(6,7)/rA:27nCCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;;s9;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;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;6.8228,1.8232,0;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;7.1579,2.1944,0;6.4878,1.4521,0;7.1939,1.4882,0;5.283,1.71,0;4.9753,2.6615,0;6.1853,2.9823,0;
Duplicates	ChEBI194989_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194989_p0.sdf