CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185042 (2526802)

Formula C₁₃H₁₃NO₅S

MW 295.31

InChIKey QOHWPKFBIQXIAS-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.1238

PSA 113.1

MR 74.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.67451

PM7_Total_Energy_ev -3611.1707

PM7_Electronic_Energy_ev -22580.06695

PM7_Dipole_Debye 3.71102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 301.3

PM7_COSMO_Volue_cubic_ang 325.66

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.3523954284150013

OPENEYE_Name 2-[(5,6-dimethoxybenzothiophene-2-carbonyl)amino]acetic acid

SMILES c1c2cc(sc2cc(c1OC)OC)C(=O)NCC(=O)O

Canonical_SMILES COc1cc2sc(cc2cc1OC)C(=O)NCC(=O)O

InChI 1/C13H13NO5S/c1-18-8-3-7-4-11(13(17)14-6-12(15)16)20-10(7)5-9(8)19-2/h3-5H,6H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H13NO5S/c1-18-8-3-7-4-11(13(17)14-6-12(15)16)20-10(7)5-9(8)19-2/h3-5H,6H2,1-2H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:11,12,1,2,3,13,4,5,6,7,8,10,9,14,16,17,15,18,19,20/E:(15,16)/F:11,12,1,2,3,13,4,5,6,7,8,10,9,14,17,16,15,18,19,20/rA:33nCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;s10;s9s13;d9;d10;s10;s5s11;s6s12;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s17;/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;6.7857,1.3685,0;-1.732,-.0025,0;-.8705,2.5032,0;5.7857,1.3685,0;4.7857,1.3684,0;4.7859,-.3636,0;7.2858,.5025,0;7.2857,2.2346,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-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;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;7.7857,2.2346,0;

Duplicates CHEMBL5185042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185042.sdf

Formula	C₁₃H₁₃NO₅S
MW	295.31
InChIKey	QOHWPKFBIQXIAS-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.1238
PSA	113.1
MR	74.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.67451
PM7_Total_Energy_ev	-3611.1707
PM7_Electronic_Energy_ev	-22580.06695
PM7_Dipole_Debye	3.71102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	301.3
PM7_COSMO_Volue_cubic_ang	325.66
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.3523954284150013
OPENEYE_Name	2-[(5,6-dimethoxybenzothiophene-2-carbonyl)amino]acetic acid
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)NCC(=O)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C(=O)NCC(=O)O
InChI	1/C13H13NO5S/c1-18-8-3-7-4-11(13(17)14-6-12(15)16)20-10(7)5-9(8)19-2/h3-5H,6H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H13NO5S/c1-18-8-3-7-4-11(13(17)14-6-12(15)16)20-10(7)5-9(8)19-2/h3-5H,6H2,1-2H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:11,12,1,2,3,13,4,5,6,7,8,10,9,14,16,17,15,18,19,20/E:(15,16)/F:11,12,1,2,3,13,4,5,6,7,8,10,9,14,17,16,15,18,19,20/rA:33nCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;s10;s9s13;d9;d10;s10;s5s11;s6s12;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s17;/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;6.7857,1.3685,0;-1.732,-.0025,0;-.8705,2.5032,0;5.7857,1.3685,0;4.7857,1.3684,0;4.7859,-.3636,0;7.2858,.5025,0;7.2857,2.2346,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;-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;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;7.7857,2.2346,0;
Duplicates	CHEMBL5185042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185042.sdf