CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112105 (13242)

Formula C₁₅H₁₉NO₂S

MW 277.38

InChIKey YVIASJPHDQEBCR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.0437

PSA 81.04

MR 81.1742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.42688

PM7_Total_Energy_ev -3052.13378

PM7_Electronic_Energy_ev -20393.7005

PM7_Dipole_Debye 1.5405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 326.97

PM7_COSMO_Volue_cubic_ang 347

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.0168426042983567

OPENEYE_Name ~{N}-(6-sulfanylhexyl)benzofuran-2-carboxamide

SMILES c1ccc2c(c1)cc(o2)C(=O)NCCCCCCS

Canonical_SMILES SCCCCCCNC(=O)c1cc2c(o1)cccc2

InChI 1/C15H19NO2S/c17-15(16-9-5-1-2-6-10-19)14-11-12-7-3-4-8-13(12)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H19NO2S/c17-15(16-9-5-1-2-6-10-19)14-11-12-7-3-4-8-13(12)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,16,17)

AuxInfo 1/1/N:10,11,1,2,12,13,3,4,14,15,5,6,7,8,9,16,17,18,19/F:m/rA:38nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;;s10;s10;s11;s12;s13;s9s14;d9;s7s8;s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.7857,1.3686,0;8.7857,1.3686,0;6.7857,1.3685,0;9.7857,1.3687,0;5.7857,1.3685,0;10.7857,1.3688,0;4.7857,1.3684,0;4.7858,-.3636,0;2.6938,1.3169,0;11.7857,1.3688,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.7858,.8686,0;7.7857,1.8686,0;8.7857,1.8686,0;8.7858,.8686,0;6.7858,.8685,0;6.7857,1.8685,0;9.7857,1.8687,0;9.7858,.8687,0;5.7858,.8685,0;5.7857,1.8685,0;10.7857,1.8688,0;10.7858,.8688,0;4.5357,1.8014,0;12.0357,1.8018,0;

Duplicates CHEMBL112105

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112105.sdf

Formula	C₁₅H₁₉NO₂S
MW	277.38
InChIKey	YVIASJPHDQEBCR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.0437
PSA	81.04
MR	81.1742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.42688
PM7_Total_Energy_ev	-3052.13378
PM7_Electronic_Energy_ev	-20393.7005
PM7_Dipole_Debye	1.5405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	326.97
PM7_COSMO_Volue_cubic_ang	347
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.0168426042983567
OPENEYE_Name	~{N}-(6-sulfanylhexyl)benzofuran-2-carboxamide
SMILES	c1ccc2c(c1)cc(o2)C(=O)NCCCCCCS
Canonical_SMILES	SCCCCCCNC(=O)c1cc2c(o1)cccc2
InChI	1/C15H19NO2S/c17-15(16-9-5-1-2-6-10-19)14-11-12-7-3-4-8-13(12)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H19NO2S/c17-15(16-9-5-1-2-6-10-19)14-11-12-7-3-4-8-13(12)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,16,17)
AuxInfo	1/1/N:10,11,1,2,12,13,3,4,14,15,5,6,7,8,9,16,17,18,19/F:m/rA:38nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;;s10;s10;s11;s12;s13;s9s14;d9;s7s8;s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.7857,1.3686,0;8.7857,1.3686,0;6.7857,1.3685,0;9.7857,1.3687,0;5.7857,1.3685,0;10.7857,1.3688,0;4.7857,1.3684,0;4.7858,-.3636,0;2.6938,1.3169,0;11.7857,1.3688,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.7858,.8686,0;7.7857,1.8686,0;8.7857,1.8686,0;8.7858,.8686,0;6.7858,.8685,0;6.7857,1.8685,0;9.7857,1.8687,0;9.7858,.8687,0;5.7858,.8685,0;5.7857,1.8685,0;10.7857,1.8688,0;10.7858,.8688,0;4.5357,1.8014,0;12.0357,1.8018,0;
Duplicates	CHEMBL112105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112105.sdf