CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07334 (6760)

Formula C₂₃H₂₁N₃O₄S

MW 435.5

InChIKey HTIZPBXCJPQDEM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 6.1032

PSA 102.7

MR 119.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.72932

PM7_Total_Energy_ev -5022.91494

PM7_Electronic_Energy_ev -40461.97135

PM7_Dipole_Debye 8.70138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 444.2

PM7_COSMO_Volue_cubic_ang 493.59

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.7792267070411287

OPENEYE_Name ~{N}-(5-ethylsulfonyl-2-methoxy-phenyl)-5-[3-(2-pyridyl)phenyl]oxazol-2-amine

SMILES c1ccnc(c1)c2cccc(c2)c3cnc(o3)Nc4cc(ccc4OC)S(=O)(=O)CC

Canonical_SMILES COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC

InChI 1/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:21,22,23,1,3,2,4,5,8,7,6,11,9,10,12,13,14,17,18,15,16,19,20,24,25,26,27,28,30,29,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;d6;s1;;;s3;;s4d9;d5s9;s10;s6d15;s7d10;d8s13;d12s14;;;;s21;d11s18;s12d20;s15s20;;;s19s20;s16s22;s17s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:;3.47,1.9925,0;-.8675,.4975,0;2.6003,1.4988,0;3.4744,2.9977,0;3.4944,9.4943,0;2.4951,9.6035,0;.8675,.4975,0;1.7394,3.0053,0;2.3066,7.8788,0;-.8675,1.5027,0;1.8053,5.0981,0;1.735,2.0001,0;2.6091,3.5092,0;3.3059,7.7696,0;3.8947,8.5779,0;1.8962,8.7963,0;.8675,1.5027,0;2.6135,4.5092,0;3.1202,6.0475,0;-1.086,9.1222,0;5.4799,9.2758,0;-.092,9.0136,0;0,2.0104,0;2.1186,6.0492,0;3.7102,6.8549,0;1.0108,9.899,0;.7935,7.9109,0;3.4271,5.0911,0;4.8888,8.4692,0;.9021,8.905,0;0,-.5,0;3.9015,1.74,0;-1.3001,.2469,0;2.5981,.9988,0;3.9092,3.2445,0;3.7905,9.8972,0;2.295,10.0617,0;1.3001,.2469,0;1.3068,3.256,0;2.0123,7.4746,0;-1.3012,1.7514,0;1.3294,4.9449,0;-1.0317,9.6193,0;-1.1404,8.6252,0;-1.5831,9.1766,0;5.0766,9.5714,0;5.8832,8.9803,0;5.7755,9.6791,0;-.1463,8.5166,0;-.0376,9.5106,0;4.2073,6.8013,0;

Duplicates DB07334

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07334.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07334.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07334.sdf

Formula	C₂₃H₂₁N₃O₄S
MW	435.5
InChIKey	HTIZPBXCJPQDEM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	6.1032
PSA	102.7
MR	119.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.72932
PM7_Total_Energy_ev	-5022.91494
PM7_Electronic_Energy_ev	-40461.97135
PM7_Dipole_Debye	8.70138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	444.2
PM7_COSMO_Volue_cubic_ang	493.59
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.7792267070411287
OPENEYE_Name	~{N}-(5-ethylsulfonyl-2-methoxy-phenyl)-5-[3-(2-pyridyl)phenyl]oxazol-2-amine
SMILES	c1ccnc(c1)c2cccc(c2)c3cnc(o3)Nc4cc(ccc4OC)S(=O)(=O)CC
Canonical_SMILES	COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC
InChI	1/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:21,22,23,1,3,2,4,5,8,7,6,11,9,10,12,13,14,17,18,15,16,19,20,24,25,26,27,28,30,29,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;d6;s1;;;s3;;s4d9;d5s9;s10;s6d15;s7d10;d8s13;d12s14;;;;s21;d11s18;s12d20;s15s20;;;s19s20;s16s22;s17s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:;3.47,1.9925,0;-.8675,.4975,0;2.6003,1.4988,0;3.4744,2.9977,0;3.4944,9.4943,0;2.4951,9.6035,0;.8675,.4975,0;1.7394,3.0053,0;2.3066,7.8788,0;-.8675,1.5027,0;1.8053,5.0981,0;1.735,2.0001,0;2.6091,3.5092,0;3.3059,7.7696,0;3.8947,8.5779,0;1.8962,8.7963,0;.8675,1.5027,0;2.6135,4.5092,0;3.1202,6.0475,0;-1.086,9.1222,0;5.4799,9.2758,0;-.092,9.0136,0;0,2.0104,0;2.1186,6.0492,0;3.7102,6.8549,0;1.0108,9.899,0;.7935,7.9109,0;3.4271,5.0911,0;4.8888,8.4692,0;.9021,8.905,0;0,-.5,0;3.9015,1.74,0;-1.3001,.2469,0;2.5981,.9988,0;3.9092,3.2445,0;3.7905,9.8972,0;2.295,10.0617,0;1.3001,.2469,0;1.3068,3.256,0;2.0123,7.4746,0;-1.3012,1.7514,0;1.3294,4.9449,0;-1.0317,9.6193,0;-1.1404,8.6252,0;-1.5831,9.1766,0;5.0766,9.5714,0;5.8832,8.9803,0;5.7755,9.6791,0;-.1463,8.5166,0;-.0376,9.5106,0;4.2073,6.8013,0;
Duplicates	DB07334
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07334.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07334.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07334.sdf