CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185217 (2526982)

Formula C₁₈H₁₁F₂NO₅S

MW 391.35

InChIKey LSJAPOMLSBONGS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.1925

PSA 102.1

MR 92.4247

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.26549

PM7_Total_Energy_ev -5129.11841

PM7_Electronic_Energy_ev -35253.3225

PM7_Dipole_Debye 5.79384

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 356.07

PM7_COSMO_Volue_cubic_ang 399.87

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.4964224569205116

OPENEYE_Name 2,2-difluoro-~{N}-(5-methoxybenzothiophene-2-carbonyl)-1,3-benzodioxole-4-carboxamide

SMILES c1cc(c2c(c1)OC(O2)(F)F)C(=O)NC(=O)c3cc4cc(ccc4s3)OC

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cccc2c1OC(O2)(F)F

InChI 1/C18H11F2NO5S/c1-24-10-5-6-13-9(7-10)8-14(27-13)17(23)21-16(22)11-3-2-4-12-15(11)26-18(19,20)25-12/h2-8H,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H11F2NO5S/c1-24-10-5-6-13-9(7-10)8-14(27-13)17(23)21-16(22)11-3-2-4-12-15(11)26-18(19,20)25-12/h2-8H,1H3,(H,21,22,23)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,12,9,10,13,14,11,15,16,17,25,26,19,20,21,24,22,23,27/E:(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNOOOOOFFSHHHHHHHHHHH/rB:d1;s1;;d4;;;s6s7;s2;d3;d9s10;s4d6;s5d8;d7;s9;s14;;;s15s16;d15;d16;s10s17;s11s17;s12s18;s17;s17;s13s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;/rC:;0,-1.0058,0;.868,.5079,0;5.1909,-6.5852,0;4.1852,-6.5905,0;5.1921,-4.8491,0;3.5187,-4.0956,0;4.1921,-4.8445,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.6943,-5.7145,0;3.688,-5.7163,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;3.2858,-.5036,0;7.1936,-4.8472,0;1.7332,-3.0042,0;.0011,-3.0032,0;.8663,-4.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.6943,-5.7137,0;4.0289,.1656,0;4.029,-1.1727,0;2.7031,-5.5062,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.4419,-7.0177,0;3.9349,-7.0234,0;5.4426,-4.4164,0;3.623,-3.6066,0;6.7604,-4.5976,0;7.6268,-5.0969,0;7.4433,-4.414,0;2.1663,-2.7544,0;

Duplicates CHEMBL5185217

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185217.sdf

Formula	C₁₈H₁₁F₂NO₅S
MW	391.35
InChIKey	LSJAPOMLSBONGS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.1925
PSA	102.1
MR	92.4247
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.26549
PM7_Total_Energy_ev	-5129.11841
PM7_Electronic_Energy_ev	-35253.3225
PM7_Dipole_Debye	5.79384
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	356.07
PM7_COSMO_Volue_cubic_ang	399.87
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.4964224569205116
OPENEYE_Name	2,2-difluoro-~{N}-(5-methoxybenzothiophene-2-carbonyl)-1,3-benzodioxole-4-carboxamide
SMILES	c1cc(c2c(c1)OC(O2)(F)F)C(=O)NC(=O)c3cc4cc(ccc4s3)OC
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cccc2c1OC(O2)(F)F
InChI	1/C18H11F2NO5S/c1-24-10-5-6-13-9(7-10)8-14(27-13)17(23)21-16(22)11-3-2-4-12-15(11)26-18(19,20)25-12/h2-8H,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H11F2NO5S/c1-24-10-5-6-13-9(7-10)8-14(27-13)17(23)21-16(22)11-3-2-4-12-15(11)26-18(19,20)25-12/h2-8H,1H3,(H,21,22,23)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,12,9,10,13,14,11,15,16,17,25,26,19,20,21,24,22,23,27/E:(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNOOOOOFFSHHHHHHHHHHH/rB:d1;s1;;d4;;;s6s7;s2;d3;d9s10;s4d6;s5d8;d7;s9;s14;;;s15s16;d15;d16;s10s17;s11s17;s12s18;s17;s17;s13s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;/rC:;0,-1.0058,0;.868,.5079,0;5.1909,-6.5852,0;4.1852,-6.5905,0;5.1921,-4.8491,0;3.5187,-4.0956,0;4.1921,-4.8445,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.6943,-5.7145,0;3.688,-5.7163,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;3.2858,-.5036,0;7.1936,-4.8472,0;1.7332,-3.0042,0;.0011,-3.0032,0;.8663,-4.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.6943,-5.7137,0;4.0289,.1656,0;4.029,-1.1727,0;2.7031,-5.5062,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.4419,-7.0177,0;3.9349,-7.0234,0;5.4426,-4.4164,0;3.623,-3.6066,0;6.7604,-4.5976,0;7.6268,-5.0969,0;7.4433,-4.414,0;2.1663,-2.7544,0;
Duplicates	CHEMBL5185217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185217.sdf