CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193206 (2535683)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey QJXJAZDQYJAZAT-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 5.0262

PSA 97.64

MR 98.7706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.86221

PM7_Total_Energy_ev -4010.96758

PM7_Electronic_Energy_ev -30356.89252

PM7_Dipole_Debye 5.39519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 356.04

PM7_COSMO_Volue_cubic_ang 410.64

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 3.093777465425876

OPENEYE_Name 2-[[3-(2-naphthyl)-3-oxo-propyl]amino]benzenesulfonamide

SMILES c1ccc2cc(ccc2c1)C(=O)CCNc3ccccc3S(=O)(=O)N

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)CCNc1ccccc1S(=O)(=O)N

InChI 1/C19H18N2O3S/c20-25(23,24)19-8-4-3-7-17(19)21-12-11-18(22)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,21H,11-12H2,(H2,20,23,24)/f/h20H2

InChI_3D 1S/C19H18N2O3S/c20-25(23,24)19-8-4-3-7-17(19)21-12-11-18(22)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,21H,11-12H2,(H2,20,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,18,19,11,12,13,14,15,17,16,20,21,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;d5s7;d6s11s12;s8d11;d9;d10s15;s14;s17;s18;;s15s19;d17;;;s16s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0057,0;1.0877,5.3771,0;1.0816,6.3771,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.9539,4.8773,0;1.9505,6.8825,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.8228,5.3827,0;2.8255,6.3879,0;4.3394,1.5081,0;4.3391,2.5081,0;4.3389,3.5081,0;4.5543,7.3934,0;4.3386,4.5081,0;5.2056,1.0084,0;3.1871,7.7551,0;4.1927,6.0262,0;3.6899,6.8907,0;-.4327,-.2506,0;-.4337,1.2544,0;.6555,5.1257,0;.6474,6.6251,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;1.9548,4.3773,0;1.9474,7.3825,0;2.5999,2.0124,0;4.8391,2.5083,0;3.8391,2.508,0;4.8389,3.5083,0;3.8389,3.508,0;4.5527,7.8934,0;4.9881,7.1448,0;4.7715,4.7583,0;

Duplicates CHEMBL5193206

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193206.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	QJXJAZDQYJAZAT-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	5.0262
PSA	97.64
MR	98.7706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.86221
PM7_Total_Energy_ev	-4010.96758
PM7_Electronic_Energy_ev	-30356.89252
PM7_Dipole_Debye	5.39519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	356.04
PM7_COSMO_Volue_cubic_ang	410.64
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	3.093777465425876
OPENEYE_Name	2-[[3-(2-naphthyl)-3-oxo-propyl]amino]benzenesulfonamide
SMILES	c1ccc2cc(ccc2c1)C(=O)CCNc3ccccc3S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)CCNc1ccccc1S(=O)(=O)N
InChI	1/C19H18N2O3S/c20-25(23,24)19-8-4-3-7-17(19)21-12-11-18(22)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,21H,11-12H2,(H2,20,23,24)/f/h20H2
InChI_3D	1S/C19H18N2O3S/c20-25(23,24)19-8-4-3-7-17(19)21-12-11-18(22)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,21H,11-12H2,(H2,20,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,18,19,11,12,13,14,15,17,16,20,21,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;d5s7;d6s11s12;s8d11;d9;d10s15;s14;s17;s18;;s15s19;d17;;;s16s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0057,0;1.0877,5.3771,0;1.0816,6.3771,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.9539,4.8773,0;1.9505,6.8825,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.8228,5.3827,0;2.8255,6.3879,0;4.3394,1.5081,0;4.3391,2.5081,0;4.3389,3.5081,0;4.5543,7.3934,0;4.3386,4.5081,0;5.2056,1.0084,0;3.1871,7.7551,0;4.1927,6.0262,0;3.6899,6.8907,0;-.4327,-.2506,0;-.4337,1.2544,0;.6555,5.1257,0;.6474,6.6251,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;1.9548,4.3773,0;1.9474,7.3825,0;2.5999,2.0124,0;4.8391,2.5083,0;3.8391,2.508,0;4.8389,3.5083,0;3.8389,3.508,0;4.5527,7.8934,0;4.9881,7.1448,0;4.7715,4.7583,0;
Duplicates	CHEMBL5193206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193206.sdf