CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197384 (2540252)

Formula C₁₅H₁₇NO₅S

MW 323.36

InChIKey CEPKJAHPGKUFBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.729

PSA 104.31

MR 83.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.4035

PM7_Total_Energy_ev -3909.2571

PM7_Electronic_Energy_ev -25925.86227

PM7_Dipole_Debye 0.63995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 339.85

PM7_COSMO_Volue_cubic_ang 370.74

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.3316802325581394

OPENEYE_Name 4-(5,6-dimethoxybenzothiophen-2-yl)-~{N}-hydroxy-~{N}-methyl-4-oxo-butanamide

SMILES c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)N(C)O

Canonical_SMILES COc1cc2sc(cc2cc1OC)C(=O)CCC(=O)N(O)C

InChI 1/C15H17NO5S/c1-16(19)15(18)5-4-10(17)14-7-9-6-11(20-2)12(21-3)8-13(9)22-14/h6-8,19H,4-5H2,1-3H3

InChI_3D 1S/C15H17NO5S/c1-16(19)15(18)5-4-10(17)14-7-9-6-11(20-2)12(21-3)8-13(9)22-14/h6-8,19H,4-5H2,1-3H3

AuxInfo 1/0/N:11,12,13,14,15,1,2,3,4,9,5,6,7,8,10,16,17,18,19,20,21,22/rA:39nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;s9;s10s14;s10s11;d9;d10;s16;s5s12;s6s13;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.786,-2.0956,0;5.7861,-3.8277,0;-1.732,-.0025,0;-.8705,2.5032,0;4.7859,-.3636,0;5.2859,-1.2296,0;5.286,-2.9617,0;4.7857,1.3684,0;6.786,-2.0956,0;4.286,-2.9617,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;6.2191,-3.5777,0;5.3531,-4.0777,0;6.0361,-4.2607,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.3529,-.6137,0;5.2188,-.1136,0;5.7189,-.9796,0;4.8529,-1.4797,0;4.036,-3.3948,0;

Duplicates CHEMBL5197384

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197384.sdf

Formula	C₁₅H₁₇NO₅S
MW	323.36
InChIKey	CEPKJAHPGKUFBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.729
PSA	104.31
MR	83.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.4035
PM7_Total_Energy_ev	-3909.2571
PM7_Electronic_Energy_ev	-25925.86227
PM7_Dipole_Debye	0.63995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	339.85
PM7_COSMO_Volue_cubic_ang	370.74
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.3316802325581394
OPENEYE_Name	4-(5,6-dimethoxybenzothiophen-2-yl)-~{N}-hydroxy-~{N}-methyl-4-oxo-butanamide
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)N(C)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C(=O)CCC(=O)N(O)C
InChI	1/C15H17NO5S/c1-16(19)15(18)5-4-10(17)14-7-9-6-11(20-2)12(21-3)8-13(9)22-14/h6-8,19H,4-5H2,1-3H3
InChI_3D	1S/C15H17NO5S/c1-16(19)15(18)5-4-10(17)14-7-9-6-11(20-2)12(21-3)8-13(9)22-14/h6-8,19H,4-5H2,1-3H3
AuxInfo	1/0/N:11,12,13,14,15,1,2,3,4,9,5,6,7,8,10,16,17,18,19,20,21,22/rA:39nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;s9;s10s14;s10s11;d9;d10;s16;s5s12;s6s13;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.786,-2.0956,0;5.7861,-3.8277,0;-1.732,-.0025,0;-.8705,2.5032,0;4.7859,-.3636,0;5.2859,-1.2296,0;5.286,-2.9617,0;4.7857,1.3684,0;6.786,-2.0956,0;4.286,-2.9617,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;6.2191,-3.5777,0;5.3531,-4.0777,0;6.0361,-4.2607,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.3529,-.6137,0;5.2188,-.1136,0;5.7189,-.9796,0;4.8529,-1.4797,0;4.036,-3.3948,0;
Duplicates	CHEMBL5197384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197384.sdf