CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07094_p7 (6451)

Formula C₉H₁₀NS₂

MW 196.3

InChIKey FHYTVXBZSXZMGD-KZELFJFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.2185

PSA 84.12

MR 56.5631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.98923

PM7_Total_Energy_ev -1772.83506

PM7_Electronic_Energy_ev -9644.5693

PM7_Dipole_Debye 15.98503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.59

PM7_LUMO_Energy_ev -4.492

PM7_COSMO_Area_square_ang 216.69

PM7_COSMO_Volue_cubic_ang 224.05

PM7_Electron_Affinity_ev 4.492

PM7_Ionization_Energy_ev 11.59

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -8.041

PM7_Electronigativity_ev 8.041

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 9.109281628627782

OPENEYE_Name [5-(2-thienyl)-2-thienyl]methylammonium

SMILES c1cc(sc1)c2ccc(s2)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(s1)c1cccs1

InChI 1/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2/p+1/fC9H10NS2/h10H/q+1

InChI_3D 1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2/p+1

AuxInfo 1/1/N:1,2,4,3,5,9,8,6,7,10,11,12/F:m/rA:22nCCCCCCCCCN+SSHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;s8;s9;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s10;/rC:;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;4.1673,3.0163,0;4.7577,3.8234,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;3.7638,3.3115,0;4.5709,2.7211,0;4.3542,4.1186,0;5.1613,3.5283,0;5.0529,4.227,0;

Duplicates DB07094_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p7.sdf

Formula	C₉H₁₀NS₂
MW	196.3
InChIKey	FHYTVXBZSXZMGD-KZELFJFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.2185
PSA	84.12
MR	56.5631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.98923
PM7_Total_Energy_ev	-1772.83506
PM7_Electronic_Energy_ev	-9644.5693
PM7_Dipole_Debye	15.98503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.59
PM7_LUMO_Energy_ev	-4.492
PM7_COSMO_Area_square_ang	216.69
PM7_COSMO_Volue_cubic_ang	224.05
PM7_Electron_Affinity_ev	4.492
PM7_Ionization_Energy_ev	11.59
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-8.041
PM7_Electronigativity_ev	8.041
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	9.109281628627782
OPENEYE_Name	[5-(2-thienyl)-2-thienyl]methylammonium
SMILES	c1cc(sc1)c2ccc(s2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(s1)c1cccs1
InChI	1/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2/p+1/fC9H10NS2/h10H/q+1
InChI_3D	1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2/p+1
AuxInfo	1/1/N:1,2,4,3,5,9,8,6,7,10,11,12/F:m/rA:22nCCCCCCCCCN+SSHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;s8;s9;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s10;/rC:;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;4.1673,3.0163,0;4.7577,3.8234,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;3.7638,3.3115,0;4.5709,2.7211,0;4.3542,4.1186,0;5.1613,3.5283,0;5.0529,4.227,0;
Duplicates	DB07094_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p7.sdf