CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07529_s0_p0 (6989)

Formula C₉H₇N₃OS

MW 205.23

InChIKey LHGOQMPIWSCKBA-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.6488

PSA 91.14

MR 59.9264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.58255

PM7_Total_Energy_ev -2229.29161

PM7_Electronic_Energy_ev -12066.90759

PM7_Dipole_Debye 3.20855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 216.97

PM7_COSMO_Volue_cubic_ang 225.06

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.3795

PM7_Electronigativity_ev 5.3795

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.6424191629955947

OPENEYE_Name (5~{E})-2-imino-5-(2-pyridylmethylene)thiazolidin-4-one

SMILES c1ccnc(c1)C=C2C(=O)NC(=N)S2

Canonical_SMILES N=C1NC(=O)/C(=Cc2ccccn2)/S1

InChI 1/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/f/h10,12H

InChI_3D 1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,11,10,12,13,14/F:m/rA:21nCCCCCCCCCNNNOSHHHHHHH/rB:d1;s1;s2;d3;;s6;;s5w6;d4s5;w8;s7s8;d7;s6s8;s1;s2;s3;s4;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;2.5505,3.5831,0;1.2426,4.5421,0;1.735,2.0001,0;0,2.0104,0;.6586,5.3539,0;2.2442,4.5365,0;3.5001,3.2696,0;.9287,3.588,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;.1611,5.3039,0;2.5399,4.9397,0;

Duplicates DB07529_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07529_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07529_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07529_s0_p0.sdf

Formula	C₉H₇N₃OS
MW	205.23
InChIKey	LHGOQMPIWSCKBA-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.6488
PSA	91.14
MR	59.9264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.58255
PM7_Total_Energy_ev	-2229.29161
PM7_Electronic_Energy_ev	-12066.90759
PM7_Dipole_Debye	3.20855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	216.97
PM7_COSMO_Volue_cubic_ang	225.06
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.3795
PM7_Electronigativity_ev	5.3795
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.6424191629955947
OPENEYE_Name	(5~{E})-2-imino-5-(2-pyridylmethylene)thiazolidin-4-one
SMILES	c1ccnc(c1)C=C2C(=O)NC(=N)S2
Canonical_SMILES	N=C1NC(=O)/C(=Cc2ccccn2)/S1
InChI	1/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/f/h10,12H
InChI_3D	1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,11,10,12,13,14/F:m/rA:21nCCCCCCCCCNNNOSHHHHHHH/rB:d1;s1;s2;d3;;s6;;s5w6;d4s5;w8;s7s8;d7;s6s8;s1;s2;s3;s4;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;2.5505,3.5831,0;1.2426,4.5421,0;1.735,2.0001,0;0,2.0104,0;.6586,5.3539,0;2.2442,4.5365,0;3.5001,3.2696,0;.9287,3.588,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;.1611,5.3039,0;2.5399,4.9397,0;
Duplicates	DB07529_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07529_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07529_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07529_s0_p0.sdf