CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104657 (4836)

Formula C₁₄H₁₂N₂OS

MW 256.32

InChIKey RRHDEMTXENMBHH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

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 2.65

logP 3.5901

PSA 70.23

MR 74.9292

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.71503

PM7_Total_Energy_ev -2726.08861

PM7_Electronic_Energy_ev -17426.78231

PM7_Dipole_Debye 2.69305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 274.93

PM7_COSMO_Volue_cubic_ang 292.03

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.300233496578559

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

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

Canonical_SMILES CCNC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C14H12N2OS/c1-2-15-14(17)11-7-10-9-5-3-4-6-12(9)18-13(10)8-16-11/h3-8H,2H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H12N2OS/c1-2-15-14(17)11-7-10-9-5-3-4-6-12(9)18-13(10)8-16-11/h3-8H,2H2,1H3,(H,15,17)

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,11,9,10,12,16,15,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s6d11;s12s14;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s16;/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;-6.3534,-4.1036,0;-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;-6.7231,-3.767,0;-5.9838,-4.4403,0;-6.6901,-4.4733,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-4.5182,-2.7318,0;

Duplicates CHEMBL104657

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104657.sdf

Formula	C₁₄H₁₂N₂OS
MW	256.32
InChIKey	RRHDEMTXENMBHH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
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	2.65
logP	3.5901
PSA	70.23
MR	74.9292
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.71503
PM7_Total_Energy_ev	-2726.08861
PM7_Electronic_Energy_ev	-17426.78231
PM7_Dipole_Debye	2.69305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	274.93
PM7_COSMO_Volue_cubic_ang	292.03
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.300233496578559
OPENEYE_Name	~{N}-ethylbenzothiopheno[2,3-c]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)NCC
Canonical_SMILES	CCNC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C14H12N2OS/c1-2-15-14(17)11-7-10-9-5-3-4-6-12(9)18-13(10)8-16-11/h3-8H,2H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H12N2OS/c1-2-15-14(17)11-7-10-9-5-3-4-6-12(9)18-13(10)8-16-11/h3-8H,2H2,1H3,(H,15,17)
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,11,9,10,12,16,15,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s6d11;s12s14;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s16;/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;-6.3534,-4.1036,0;-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;-6.7231,-3.767,0;-5.9838,-4.4403,0;-6.6901,-4.4733,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL104657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104657.sdf