CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07321 (6740)

Formula C₂₀H₁₅Cl₂N₃O₅S

MW 480.32

InChIKey KOKQLKWXOFRTHE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 6.1684

PSA 111.93

MR 117.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.2631

PM7_Total_Energy_ev -5402.21745

PM7_Electronic_Energy_ev -45683.69468

PM7_Dipole_Debye 5.50057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 391.74

PM7_COSMO_Volue_cubic_ang 505.47

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.5390911959709297

OPENEYE_Name 2,5-dichloro-~{N}-[5-methoxy-7-(6-methoxy-3-pyridyl)-1,3-benzoxazol-2-yl]benzenesulfonamide

SMILES c1cc(ncc1c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC)OC

Canonical_SMILES COc1cc2nc(oc2c(c1)c1ccc(nc1)OC)NS(=O)(=O)c1cc(Cl)ccc1Cl

InChI 1/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)

AuxInfo 1/1/N:19,20,1,2,3,4,7,5,6,8,9,15,13,10,16,11,14,17,12,18,30,31,21,22,23,24,25,27,28,26,29/E:(26,27)/F:m/E:m/CRV:31.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;d5s9;s6;s10d11;s5d6;s7;s2d7;s3d14;s4;;;;s8d17;s11d18;s18;;;s12s18;s13s19;s17s20;s14s23d24d25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s23;/rC:.0027,3.0151,0;6.2804,3.9755,0;6.7856,3.1065,0;-.0017,4.0151,0;0,1.0058,0;.868,-.4978,0;4.7805,3.1035,0;1.7378,3.0177,0;.868,2.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;5.2857,2.2345,0;5.2804,3.9696,0;6.2908,2.2316,0;.8681,4.519,0;3.2858,.5023,0;-.8639,-1.5013,0;1.7275,6.0228,0;1.7423,4.0228,0;2.6938,-.3125,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;2.6938,1.3169,0;-.8653,-.5013,0;.8637,5.5189,0;4.7857,1.3684,0;4.7778,4.8341,0;6.7934,1.367,0;-.43,2.7644,0;6.5285,4.4096,0;7.2856,3.1095,0;-.4354,4.2638,0;-.4337,1.2545,0;.8677,-.9978,0;4.2805,3.1027,0;2.1704,2.767,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.9794,5.5908,0;1.4756,6.4547,0;2.1594,6.2747,0;4.5358,.0694,0;

Duplicates DB07321

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07321.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07321.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07321.sdf

Formula	C₂₀H₁₅Cl₂N₃O₅S
MW	480.32
InChIKey	KOKQLKWXOFRTHE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	6.1684
PSA	111.93
MR	117.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.2631
PM7_Total_Energy_ev	-5402.21745
PM7_Electronic_Energy_ev	-45683.69468
PM7_Dipole_Debye	5.50057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	391.74
PM7_COSMO_Volue_cubic_ang	505.47
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.5390911959709297
OPENEYE_Name	2,5-dichloro-~{N}-[5-methoxy-7-(6-methoxy-3-pyridyl)-1,3-benzoxazol-2-yl]benzenesulfonamide
SMILES	c1cc(ncc1c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC)OC
Canonical_SMILES	COc1cc2nc(oc2c(c1)c1ccc(nc1)OC)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChI	1/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
AuxInfo	1/1/N:19,20,1,2,3,4,7,5,6,8,9,15,13,10,16,11,14,17,12,18,30,31,21,22,23,24,25,27,28,26,29/E:(26,27)/F:m/E:m/CRV:31.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;d5s9;s6;s10d11;s5d6;s7;s2d7;s3d14;s4;;;;s8d17;s11d18;s18;;;s12s18;s13s19;s17s20;s14s23d24d25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s23;/rC:.0027,3.0151,0;6.2804,3.9755,0;6.7856,3.1065,0;-.0017,4.0151,0;0,1.0058,0;.868,-.4978,0;4.7805,3.1035,0;1.7378,3.0177,0;.868,2.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;5.2857,2.2345,0;5.2804,3.9696,0;6.2908,2.2316,0;.8681,4.519,0;3.2858,.5023,0;-.8639,-1.5013,0;1.7275,6.0228,0;1.7423,4.0228,0;2.6938,-.3125,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;2.6938,1.3169,0;-.8653,-.5013,0;.8637,5.5189,0;4.7857,1.3684,0;4.7778,4.8341,0;6.7934,1.367,0;-.43,2.7644,0;6.5285,4.4096,0;7.2856,3.1095,0;-.4354,4.2638,0;-.4337,1.2545,0;.8677,-.9978,0;4.2805,3.1027,0;2.1704,2.767,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.9794,5.5908,0;1.4756,6.4547,0;2.1594,6.2747,0;4.5358,.0694,0;
Duplicates	DB07321
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07321.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07321.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07321.sdf