CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112427 (13624)

Formula C₁₄H₁₁NOS

MW 241.31

InChIKey CGOXJHMQMPSWCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.1201

PSA 51.33

MR 70.217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.11011

PM7_Total_Energy_ev -2524.84549

PM7_Electronic_Energy_ev -15257.64701

PM7_Dipole_Debye 3.09332

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 268.92

PM7_COSMO_Volue_cubic_ang 281.85

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.7509276652918384

OPENEYE_Name 2-benzylsulfanyl-1,3-benzoxazole

SMILES c1ccc(cc1)CSc2nc3ccccc3o2

Canonical_SMILES c1ccc(cc1)CSc1nc2c(o1)cccc2

InChI 1/C14H11NOS/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2

InChI_3D 1S/C14H11NOS/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,16,17/E:(2,3)(6,7)/rA:28nCCCCCCCCCCCCCCNOSHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11d13;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:6.2908,3.9756,0;6.7934,3.111,0;5.2908,3.9784,0;;0,1.0058,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,-.4978,0;.868,1.5138,0;5.2857,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;6.5408,4.4086,0;7.2934,3.1118,0;5.0414,4.4118,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5421,1.8082,0;4.2882,3.1093,0;.8677,-.9978,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;

Duplicates CHEMBL112427

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112427.sdf

Formula	C₁₄H₁₁NOS
MW	241.31
InChIKey	CGOXJHMQMPSWCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.1201
PSA	51.33
MR	70.217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.11011
PM7_Total_Energy_ev	-2524.84549
PM7_Electronic_Energy_ev	-15257.64701
PM7_Dipole_Debye	3.09332
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	268.92
PM7_COSMO_Volue_cubic_ang	281.85
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.7509276652918384
OPENEYE_Name	2-benzylsulfanyl-1,3-benzoxazole
SMILES	c1ccc(cc1)CSc2nc3ccccc3o2
Canonical_SMILES	c1ccc(cc1)CSc1nc2c(o1)cccc2
InChI	1/C14H11NOS/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2
InChI_3D	1S/C14H11NOS/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,16,17/E:(2,3)(6,7)/rA:28nCCCCCCCCCCCCCCNOSHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11d13;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:6.2908,3.9756,0;6.7934,3.111,0;5.2908,3.9784,0;;0,1.0058,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,-.4978,0;.868,1.5138,0;5.2857,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;6.5408,4.4086,0;7.2934,3.1118,0;5.0414,4.4118,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5421,1.8082,0;4.2882,3.1093,0;.8677,-.9978,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;
Duplicates	CHEMBL112427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112427.sdf