CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107221 (7685)

Formula C₁₂H₉N₃OS

MW 243.28

InChIKey PGTOTULPMOXLNA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.1442

PSA 96.25

MR 68.0226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.33716

PM7_Total_Energy_ev -2625.17874

PM7_Electronic_Energy_ev -15870.62877

PM7_Dipole_Debye 4.05404

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 251.58

PM7_COSMO_Volue_cubic_ang 264.94

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 3.463921713093796

OPENEYE_Name benzothiopheno[2,3-c]pyridine-3-carbohydrazide

SMILES c1ccc2c(c1)c3cc(ncc3s2)C(=O)NN

Canonical_SMILES NNC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C12H9N3OS/c13-15-12(16)9-5-8-7-3-1-2-4-10(7)17-11(8)6-14-9/h1-6H,13H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H9N3OS/c13-15-12(16)9-5-8-7-3-1-2-4-10(7)17-11(8)6-14-9/h1-6H,13H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,14,13,15,16,17/F:m/rA:26nCCCCCCCCCCCCNNNOSHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;s6d11;;s12s14;d12;s9s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-4.9434,.0258,0;-5.6801,-3.3643,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-5.5283,-3.8407,0;-6.1685,-3.2576,0;-4.5182,-2.7318,0;

Duplicates CHEMBL107221

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107221.sdf

Formula	C₁₂H₉N₃OS
MW	243.28
InChIKey	PGTOTULPMOXLNA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.1442
PSA	96.25
MR	68.0226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.33716
PM7_Total_Energy_ev	-2625.17874
PM7_Electronic_Energy_ev	-15870.62877
PM7_Dipole_Debye	4.05404
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	251.58
PM7_COSMO_Volue_cubic_ang	264.94
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	3.463921713093796
OPENEYE_Name	benzothiopheno[2,3-c]pyridine-3-carbohydrazide
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)NN
Canonical_SMILES	NNC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C12H9N3OS/c13-15-12(16)9-5-8-7-3-1-2-4-10(7)17-11(8)6-14-9/h1-6H,13H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H9N3OS/c13-15-12(16)9-5-8-7-3-1-2-4-10(7)17-11(8)6-14-9/h1-6H,13H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,14,13,15,16,17/F:m/rA:26nCCCCCCCCCCCCNNNOSHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;s6d11;;s12s14;d12;s9s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-4.9434,.0258,0;-5.6801,-3.3643,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-5.5283,-3.8407,0;-6.1685,-3.2576,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL107221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107221.sdf