CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03876 (4168)

Formula C₈H₈N₃S

MW 178.23

InChIKey GZEJMYFXZMUAEC-XGKRARBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 2.5946

PSA 93.17

MR 51.8468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.7911

PM7_Total_Energy_ev -1818.81443

PM7_Electronic_Energy_ev -9678.55876

PM7_Dipole_Debye 10.30969

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.476

PM7_LUMO_Energy_ev -5.407

PM7_COSMO_Area_square_ang 194.33

PM7_COSMO_Volue_cubic_ang 196.6

PM7_Electron_Affinity_ev 5.407

PM7_Ionization_Energy_ev 12.476

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -8.9415

PM7_Electronigativity_ev 8.9415

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 11.310004562172868

OPENEYE_Name [amino(thieno[2,3-b]pyridin-2-yl)methylene]ammonium

SMILES c1cc2cc(sc2nc1)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1cc2c(s1)nccc2

InChI 1/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1/fC8H8N3S/h9-10H2/q+1

InChI_3D 1S/C8H8N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,9-10H2

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,10,11,9,12/E:(9,10)/F:m/E:m/rA:20nCCCCCCCCNNN+SHHHHHHHH/rB:d1;;s1;s2s3;d3;d5;s6;d4s7;s8;d8;s6s7;s1;s2;s3;s4;s10;s10;s11;s11;/rC:;.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;.868,1.5138,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;4.5357,1.8014,0;5.2857,1.3684,0;4.5359,-.7967,0;5.2859,-.3636,0;

Duplicates DB03876

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03876.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03876.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03876.sdf

Formula	C₈H₈N₃S
MW	178.23
InChIKey	GZEJMYFXZMUAEC-XGKRARBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	2.5946
PSA	93.17
MR	51.8468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.7911
PM7_Total_Energy_ev	-1818.81443
PM7_Electronic_Energy_ev	-9678.55876
PM7_Dipole_Debye	10.30969
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.476
PM7_LUMO_Energy_ev	-5.407
PM7_COSMO_Area_square_ang	194.33
PM7_COSMO_Volue_cubic_ang	196.6
PM7_Electron_Affinity_ev	5.407
PM7_Ionization_Energy_ev	12.476
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-8.9415
PM7_Electronigativity_ev	8.9415
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	11.310004562172868
OPENEYE_Name	[amino(thieno[2,3-b]pyridin-2-yl)methylene]ammonium
SMILES	c1cc2cc(sc2nc1)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1cc2c(s1)nccc2
InChI	1/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1/fC8H8N3S/h9-10H2/q+1
InChI_3D	1S/C8H8N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,9-10H2
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,10,11,9,12/E:(9,10)/F:m/E:m/rA:20nCCCCCCCCNNN+SHHHHHHHH/rB:d1;;s1;s2s3;d3;d5;s6;d4s7;s8;d8;s6s7;s1;s2;s3;s4;s10;s10;s11;s11;/rC:;.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;.868,1.5138,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;4.5357,1.8014,0;5.2857,1.3684,0;4.5359,-.7967,0;5.2859,-.3636,0;
Duplicates	DB03876
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03876.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03876.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03876.sdf