CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106745 (7150)

Formula C₁₃H₁₀N₂OS

MW 242.29

InChIKey KFVZPNTVCCVKLJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.2

PSA 70.23

MR 70.1222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.56398

PM7_Total_Energy_ev -2576.05461

PM7_Electronic_Energy_ev -15807.90671

PM7_Dipole_Debye 2.73931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 256.47

PM7_COSMO_Volue_cubic_ang 269.64

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.3091115622064153

OPENEYE_Name ~{N}-methylbenzothiopheno[2,3-c]pyridine-3-carboxamide

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

Canonical_SMILES CNC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C13H10N2OS/c1-14-13(16)10-6-9-8-4-2-3-5-11(8)17-12(9)7-15-10/h2-7H,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H10N2OS/c1-14-13(16)10-6-9-8-4-2-3-5-11(8)17-12(9)7-15-10/h2-7H,1H3,(H,14,16)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,11,9,10,12,15,14,16,17/F:m/rA:27nCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s6d11;s12s13;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;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;-5.6801,-3.3643,0;-4.9434,.0258,0;-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;-5.3104,-3.701,0;-6.0497,-3.0276,0;-6.0167,-3.734,0;-4.5182,-2.7318,0;

Duplicates CHEMBL106745

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106745.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106745.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106745.sdf

Formula	C₁₃H₁₀N₂OS
MW	242.29
InChIKey	KFVZPNTVCCVKLJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.2
PSA	70.23
MR	70.1222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.56398
PM7_Total_Energy_ev	-2576.05461
PM7_Electronic_Energy_ev	-15807.90671
PM7_Dipole_Debye	2.73931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	256.47
PM7_COSMO_Volue_cubic_ang	269.64
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.3091115622064153
OPENEYE_Name	~{N}-methylbenzothiopheno[2,3-c]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)NC
Canonical_SMILES	CNC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C13H10N2OS/c1-14-13(16)10-6-9-8-4-2-3-5-11(8)17-12(9)7-15-10/h2-7H,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H10N2OS/c1-14-13(16)10-6-9-8-4-2-3-5-11(8)17-12(9)7-15-10/h2-7H,1H3,(H,14,16)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,11,9,10,12,15,14,16,17/F:m/rA:27nCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s6d11;s12s13;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;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;-5.6801,-3.3643,0;-4.9434,.0258,0;-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;-5.3104,-3.701,0;-6.0497,-3.0276,0;-6.0167,-3.734,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL106745
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106745.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106745.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106745.sdf