CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183686 (98470)

Formula C₂₀H₁₉N₃O₅S

MW 413.45

InChIKey SDUIURJVOCHJCO-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.8759

PSA 128.02

MR 110.302

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.4758

PM7_Total_Energy_ev -4923.16159

PM7_Electronic_Energy_ev -37597.9316

PM7_Dipole_Debye 12.24777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 404.54

PM7_COSMO_Volue_cubic_ang 452.86

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.434341493775934

OPENEYE_Name 2-[7-(diethylamino)-2-oxo-chromen-3-yl]-1,3-benzoxazole-5-sulfonamide

SMILES c1cc(cc2c1cc(c(=O)o2)c3nc4cc(ccc4o3)S(=O)(=O)N)N(CC)CC

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)S(=O)(=O)N)CC

InChI 1/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)/f/h21H2

InChI_3D 1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)

AuxInfo 1/1/N:17,18,19,20,1,2,4,3,14,6,5,7,9,12,15,8,10,11,13,16,22,21,23,24,25,26,27,28,29/E:(1,2)(3,4)(25,26)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;;s7;s13d14;s15;;;s17;s18;s8d13;;s9s19s20;d16;;;s10s13;s11s16;s12s22d25d26;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:6.2928,-1.2349,0;7.2934,-1.2405,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;7.3032,.5045,0;5.7917,-.3696,0;1.736,-.0012,0;7.7986,-.3708,0;1.736,1.0058,0;6.2962,.5018,0;;3.2858,.5023,0;4.7902,-.3684,0;4.2858,.5024,0;4.7905,1.3738,0;9.8083,1.35,0;9.7888,-2.1141,0;9.3034,.4868,0;9.2937,-1.2452,0;2.6938,-.3125,0;-1.7306,-1.0025,0;8.7986,-.3764,0;4.2907,2.2399,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;5.7996,1.3745,0;-.8653,-.5013,0;6.0419,-1.6674,0;7.5417,-1.6745,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;7.5545,.9368,0;4.5403,-.8014,0;10.2399,1.0976,0;9.3767,1.6024,0;10.0607,1.7816,0;10.2232,-1.8665,0;9.3544,-2.3616,0;10.0364,-2.5485,0;8.8718,.7392,0;9.735,.2344,0;8.8593,-1.4928,0;9.7281,-.9977,0;-1.7299,-1.5025,0;-2.164,-.7531,0;

Duplicates ChEBI183686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183686.sdf

Formula	C₂₀H₁₉N₃O₅S
MW	413.45
InChIKey	SDUIURJVOCHJCO-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.8759
PSA	128.02
MR	110.302
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.4758
PM7_Total_Energy_ev	-4923.16159
PM7_Electronic_Energy_ev	-37597.9316
PM7_Dipole_Debye	12.24777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	404.54
PM7_COSMO_Volue_cubic_ang	452.86
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.434341493775934
OPENEYE_Name	2-[7-(diethylamino)-2-oxo-chromen-3-yl]-1,3-benzoxazole-5-sulfonamide
SMILES	c1cc(cc2c1cc(c(=O)o2)c3nc4cc(ccc4o3)S(=O)(=O)N)N(CC)CC
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)S(=O)(=O)N)CC
InChI	1/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)/f/h21H2
InChI_3D	1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)
AuxInfo	1/1/N:17,18,19,20,1,2,4,3,14,6,5,7,9,12,15,8,10,11,13,16,22,21,23,24,25,26,27,28,29/E:(1,2)(3,4)(25,26)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;;s7;s13d14;s15;;;s17;s18;s8d13;;s9s19s20;d16;;;s10s13;s11s16;s12s22d25d26;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:6.2928,-1.2349,0;7.2934,-1.2405,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;7.3032,.5045,0;5.7917,-.3696,0;1.736,-.0012,0;7.7986,-.3708,0;1.736,1.0058,0;6.2962,.5018,0;;3.2858,.5023,0;4.7902,-.3684,0;4.2858,.5024,0;4.7905,1.3738,0;9.8083,1.35,0;9.7888,-2.1141,0;9.3034,.4868,0;9.2937,-1.2452,0;2.6938,-.3125,0;-1.7306,-1.0025,0;8.7986,-.3764,0;4.2907,2.2399,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;5.7996,1.3745,0;-.8653,-.5013,0;6.0419,-1.6674,0;7.5417,-1.6745,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;7.5545,.9368,0;4.5403,-.8014,0;10.2399,1.0976,0;9.3767,1.6024,0;10.0607,1.7816,0;10.2232,-1.8665,0;9.3544,-2.3616,0;10.0364,-2.5485,0;8.8718,.7392,0;9.735,.2344,0;8.8593,-1.4928,0;9.7281,-.9977,0;-1.7299,-1.5025,0;-2.164,-.7531,0;
Duplicates	ChEBI183686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183686.sdf