CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07094_p0 (6450)

Formula C₉H₉NS₂

MW 195.3

InChIKey FHYTVXBZSXZMGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6356

PSA 82.5

MR 55.3054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.6922

PM7_Total_Energy_ev -1765.94314

PM7_Electronic_Energy_ev -9409.2862

PM7_Dipole_Debye 2.06229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 213.99

PM7_COSMO_Volue_cubic_ang 221.89

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.218166883285677

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

SMILES c1cc(sc1)c2ccc(s2)CN

Canonical_SMILES NCc1ccc(s1)c1cccs1

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

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

AuxInfo 1/0/N:1,2,4,3,5,9,8,6,7,10,11,12/rA:21nCCCCCCCCCNSSHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;s8;s9;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;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;4.5558,4.2809,0;5.2548,3.7696,0;

Duplicates DB07094_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p0.sdf

Formula	C₉H₉NS₂
MW	195.3
InChIKey	FHYTVXBZSXZMGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6356
PSA	82.5
MR	55.3054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.6922
PM7_Total_Energy_ev	-1765.94314
PM7_Electronic_Energy_ev	-9409.2862
PM7_Dipole_Debye	2.06229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	213.99
PM7_COSMO_Volue_cubic_ang	221.89
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.218166883285677
OPENEYE_Name	[5-(2-thienyl)-2-thienyl]methanamine
SMILES	c1cc(sc1)c2ccc(s2)CN
Canonical_SMILES	NCc1ccc(s1)c1cccs1
InChI	1/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
InChI_3D	1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
AuxInfo	1/0/N:1,2,4,3,5,9,8,6,7,10,11,12/rA:21nCCCCCCCCCNSSHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;s8;s9;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;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;4.5558,4.2809,0;5.2548,3.7696,0;
Duplicates	DB07094_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07094_p0.sdf