CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193017 (2535473)

Formula C₁₈H₁₈N₂O₅S

MW 374.41

InChIKey FMHSYZQDRFENFQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.841

PSA 102.11

MR 97.2959

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.47646

PM7_Total_Energy_ev -4477.91606

PM7_Electronic_Energy_ev -35499.38278

PM7_Dipole_Debye 9.4067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 345.8

PM7_COSMO_Volue_cubic_ang 411.48

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.0781090814196244

OPENEYE_Name 2-(cyclopropylsulfonylamino)-~{N}-(2,3-dihydro-1,4-benzodioxin-5-yl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2cccc3c2OCCO3)NS(=O)(=O)C4CC4

Canonical_SMILES O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OCCO2

InChI 1/C18H18N2O5S/c21-18(19-15-6-3-7-16-17(15)25-11-10-24-16)13-4-1-2-5-14(13)20-26(22,23)12-8-9-12/h1-7,12,20H,8-11H2,(H,19,21)/f/h19H

InChI_3D 1S/C18H18N2O5S/c21-18(19-15-6-3-7-16-17(15)25-11-10-24-16)13-4-1-2-5-14(13)20-26(22,23)12-8-9-12/h1-7,12,20H,8-11H2,(H,19,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,15,16,17,18,8,9,10,11,12,13,19,20,21,22,23,24,25,26/E:(8,9)(22,23)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;;s14;;s16;s14s15;s10s13;s9;d13;;;s11s16;s12s17;s18s20d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:.8606,-5.5036,0;1.7235,-6.0089,0;;.8609,-4.5035,0;2.5957,-5.5092,0;0,-1.0057,0;.8679,.5078,0;1.7331,-4.0038,0;2.6049,-4.5041,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;1.7334,-3.0038,0;7.1474,-4.2519,0;7.4867,-5.1926,0;3.4735,.0022,0;3.4748,-1.0035,0;6.5004,-5.0168,0;.8676,-2.5035,0;4.1233,-3.634,0;2.5996,-2.5041,0;5.4905,-3.2725,0;4.4849,-5.0012,0;2.6012,.5067,0;2.6038,-1.5046,0;4.9877,-4.1369,0;.4267,-5.7521,0;1.7212,-6.5089,0;-.4337,.2487,0;.4284,-4.2527,0;3.0271,-5.7619,0;-.4327,-1.2563,0;.8679,1.0078,0;7.5813,-4.0033,0;6.8274,-3.8677,0;7.4856,-5.6926,0;7.9793,-5.107,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;6.3282,-5.4862,0;.4345,-2.7534,0;4.125,-3.134,0;

Duplicates CHEMBL5193017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193017.sdf

Formula	C₁₈H₁₈N₂O₅S
MW	374.41
InChIKey	FMHSYZQDRFENFQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.841
PSA	102.11
MR	97.2959
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.47646
PM7_Total_Energy_ev	-4477.91606
PM7_Electronic_Energy_ev	-35499.38278
PM7_Dipole_Debye	9.4067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	345.8
PM7_COSMO_Volue_cubic_ang	411.48
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.0781090814196244
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2,3-dihydro-1,4-benzodioxin-5-yl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cccc3c2OCCO3)NS(=O)(=O)C4CC4
Canonical_SMILES	O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OCCO2
InChI	1/C18H18N2O5S/c21-18(19-15-6-3-7-16-17(15)25-11-10-24-16)13-4-1-2-5-14(13)20-26(22,23)12-8-9-12/h1-7,12,20H,8-11H2,(H,19,21)/f/h19H
InChI_3D	1S/C18H18N2O5S/c21-18(19-15-6-3-7-16-17(15)25-11-10-24-16)13-4-1-2-5-14(13)20-26(22,23)12-8-9-12/h1-7,12,20H,8-11H2,(H,19,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,15,16,17,18,8,9,10,11,12,13,19,20,21,22,23,24,25,26/E:(8,9)(22,23)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;;s14;;s16;s14s15;s10s13;s9;d13;;;s11s16;s12s17;s18s20d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:.8606,-5.5036,0;1.7235,-6.0089,0;;.8609,-4.5035,0;2.5957,-5.5092,0;0,-1.0057,0;.8679,.5078,0;1.7331,-4.0038,0;2.6049,-4.5041,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;1.7334,-3.0038,0;7.1474,-4.2519,0;7.4867,-5.1926,0;3.4735,.0022,0;3.4748,-1.0035,0;6.5004,-5.0168,0;.8676,-2.5035,0;4.1233,-3.634,0;2.5996,-2.5041,0;5.4905,-3.2725,0;4.4849,-5.0012,0;2.6012,.5067,0;2.6038,-1.5046,0;4.9877,-4.1369,0;.4267,-5.7521,0;1.7212,-6.5089,0;-.4337,.2487,0;.4284,-4.2527,0;3.0271,-5.7619,0;-.4327,-1.2563,0;.8679,1.0078,0;7.5813,-4.0033,0;6.8274,-3.8677,0;7.4856,-5.6926,0;7.9793,-5.107,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;6.3282,-5.4862,0;.4345,-2.7534,0;4.125,-3.134,0;
Duplicates	CHEMBL5193017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193017.sdf