CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106736 (7141)

Formula C₁₈H₂₀N₂OS

MW 312.43

InChIKey MHSYWXDPOIMSBT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 7

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 4.63

logP 5.1505

PSA 70.23

MR 94.1572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.22944

PM7_Total_Energy_ev -3325.90954

PM7_Electronic_Energy_ev -24106.59114

PM7_Dipole_Debye 2.69868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 352.19

PM7_COSMO_Volue_cubic_ang 380.58

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.297349570585078

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

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

Canonical_SMILES CCCCCCNC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C18H20N2OS/c1-2-3-4-7-10-19-18(21)15-11-14-13-8-5-6-9-16(13)22-17(14)12-20-15/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H20N2OS/c1-2-3-4-7-10-19-18(21)15-11-14-13-8-5-6-9-16(13)22-17(14)12-20-15/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,19,21)

AuxInfo 1/1/N:13,14,15,16,1,2,17,3,4,18,5,6,7,8,11,9,10,12,20,19,21,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s15;s16;s17;s6d11;s12s18;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/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;-9.0469,-7.0609,0;-8.3735,-6.3216,0;-7.7002,-5.5823,0;-7.0268,-4.8429,0;-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;-9.4165,-6.7242,0;-8.6772,-7.3976,0;-9.3836,-7.4305,0;-8.0039,-6.6582,0;-8.7432,-5.9849,0;-7.3305,-5.9189,0;-8.0698,-5.2456,0;-6.6571,-5.1796,0;-7.3964,-4.5063,0;-5.9838,-4.4403,0;-6.7231,-3.767,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-4.5182,-2.7318,0;

Duplicates CHEMBL106736

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106736.sdf

Formula	C₁₈H₂₀N₂OS
MW	312.43
InChIKey	MHSYWXDPOIMSBT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	7
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	4.63
logP	5.1505
PSA	70.23
MR	94.1572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.22944
PM7_Total_Energy_ev	-3325.90954
PM7_Electronic_Energy_ev	-24106.59114
PM7_Dipole_Debye	2.69868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	352.19
PM7_COSMO_Volue_cubic_ang	380.58
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.297349570585078
OPENEYE_Name	~{N}-hexylbenzothiopheno[2,3-c]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)NCCCCCC
Canonical_SMILES	CCCCCCNC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C18H20N2OS/c1-2-3-4-7-10-19-18(21)15-11-14-13-8-5-6-9-16(13)22-17(14)12-20-15/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H20N2OS/c1-2-3-4-7-10-19-18(21)15-11-14-13-8-5-6-9-16(13)22-17(14)12-20-15/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,19,21)
AuxInfo	1/1/N:13,14,15,16,1,2,17,3,4,18,5,6,7,8,11,9,10,12,20,19,21,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s15;s16;s17;s6d11;s12s18;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/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;-9.0469,-7.0609,0;-8.3735,-6.3216,0;-7.7002,-5.5823,0;-7.0268,-4.8429,0;-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;-9.4165,-6.7242,0;-8.6772,-7.3976,0;-9.3836,-7.4305,0;-8.0039,-6.6582,0;-8.7432,-5.9849,0;-7.3305,-5.9189,0;-8.0698,-5.2456,0;-6.6571,-5.1796,0;-7.3964,-4.5063,0;-5.9838,-4.4403,0;-6.7231,-3.767,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL106736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106736.sdf