CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194070 (2536642)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey NCJXOSPKNBZQEB-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 -43.63655

PM7_Total_Energy_ev -4011.07388

PM7_Electronic_Energy_ev -28685.62542

PM7_Dipole_Debye 7.08027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 368.28

PM7_COSMO_Volue_cubic_ang 404.84

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.119

PM7_Global_Hardness_ev 3.5595

PM7_Global_Softness_ev 0.2809383340356792

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.889875

PM7_Electrophilicity_ev 3.298057346537435

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

SMILES c1ccc2cc(ccc2c1)C(=O)CCNc3cccc(c3)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)CCNc1cccc(c1)S(=O)(=O)N

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

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

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,18,19,10,11,12,13,14,15,16,17,20,21,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4s6;d5s10s12;s7d10;s8d11;d9s11;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;6.0694,6.5124,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.2057,6.0084,0;6.9408,6.0113,0;2.6012,1.5124,0;6.0759,4.5073,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2045,5.0084,0;6.9484,5.0062,0;4.3394,1.5081,0;4.3391,2.5081,0;4.3389,3.5081,0;8.6822,4.0092,0;4.3386,4.5081,0;5.2056,1.0084,0;8.3138,5.3746,0;7.3168,3.6408,0;7.8153,4.5077,0;-.4327,-.2506,0;-.4337,1.2544,0;6.0678,7.0124,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.7722,6.2577,0;7.3726,6.2633,0;2.5999,2.0124,0;6.0753,4.0073,0;3.8391,2.508,0;4.8391,2.5083,0;3.8389,3.508,0;4.8389,3.5083,0;9.1148,4.2599,0;8.6831,3.5092,0;3.9055,4.758,0;

Duplicates CHEMBL5194070

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194070.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	NCJXOSPKNBZQEB-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	-43.63655
PM7_Total_Energy_ev	-4011.07388
PM7_Electronic_Energy_ev	-28685.62542
PM7_Dipole_Debye	7.08027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	368.28
PM7_COSMO_Volue_cubic_ang	404.84
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.119
PM7_Global_Hardness_ev	3.5595
PM7_Global_Softness_ev	0.2809383340356792
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.889875
PM7_Electrophilicity_ev	3.298057346537435
OPENEYE_Name	3-[[3-(2-naphthyl)-3-oxo-propyl]amino]benzenesulfonamide
SMILES	c1ccc2cc(ccc2c1)C(=O)CCNc3cccc(c3)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)CCNc1cccc(c1)S(=O)(=O)N
InChI	1/C19H18N2O3S/c20-25(23,24)18-7-3-6-17(13-18)21-11-10-19(22)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,12-13,21H,10-11H2,(H2,20,23,24)/f/h20H2
InChI_3D	1S/C19H18N2O3S/c20-25(23,24)18-7-3-6-17(13-18)21-11-10-19(22)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,12-13,21H,10-11H2,(H2,20,23,24)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,18,19,10,11,12,13,14,15,16,17,20,21,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4s6;d5s10s12;s7d10;s8d11;d9s11;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;6.0694,6.5124,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.2057,6.0084,0;6.9408,6.0113,0;2.6012,1.5124,0;6.0759,4.5073,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2045,5.0084,0;6.9484,5.0062,0;4.3394,1.5081,0;4.3391,2.5081,0;4.3389,3.5081,0;8.6822,4.0092,0;4.3386,4.5081,0;5.2056,1.0084,0;8.3138,5.3746,0;7.3168,3.6408,0;7.8153,4.5077,0;-.4327,-.2506,0;-.4337,1.2544,0;6.0678,7.0124,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.7722,6.2577,0;7.3726,6.2633,0;2.5999,2.0124,0;6.0753,4.0073,0;3.8391,2.508,0;4.8391,2.5083,0;3.8389,3.508,0;4.8389,3.5083,0;9.1148,4.2599,0;8.6831,3.5092,0;3.9055,4.758,0;
Duplicates	CHEMBL5194070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194070.sdf