CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07270 (6680)

Formula C₂₀H₁₅Cl₂N₃O₄S

MW 464.32

InChIKey GAYYMURZGLJDCT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 6.9282

PSA 115.83

MR 117.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.81534

PM7_Total_Energy_ev -5107.34513

PM7_Electronic_Energy_ev -43092.31087

PM7_Dipole_Debye 7.20304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 382.13

PM7_COSMO_Volue_cubic_ang 493.63

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.186

PM7_Global_Hardness_ev 3.593

PM7_Global_Softness_ev 0.27831895352073477

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.89825

PM7_Electrophilicity_ev 3.3235136376287224

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

SMILES c1cc(cc(c1)N)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC

Canonical_SMILES COc1cc2nc(oc2c(c1)c1cccc(c1)N)NS(=O)(=O)c1cc(Cl)ccc1Cl

InChI 1/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)

AuxInfo 1/1/N:20,1,2,3,4,5,6,9,7,8,10,17,13,15,11,18,12,16,14,19,29,30,22,21,23,24,25,27,26,28/E:(26,27)/F:m/E:m/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSClClHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s10;s8;d3s6;s11d12;s7d8;s9;s4d9;s5d16;;;s12d19;s13;s19;;;s14s19;s15s20;s16s23d24d25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s22;s22;s23;/rC:-.0017,4.0151,0;.0027,3.0151,0;.8681,4.519,0;6.2804,3.9755,0;6.7856,3.1065,0;1.7378,3.0177,0;0,1.0058,0;.868,-.4978,0;4.7805,3.1035,0;.868,2.5138,0;.868,1.5138,0;1.736,-.0012,0;1.7423,4.0228,0;1.736,1.0058,0;;5.2857,2.2345,0;5.2804,3.9696,0;6.2908,2.2316,0;3.2858,.5023,0;-.8639,-1.5013,0;2.6938,-.3125,0;2.6076,4.5241,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;2.6938,1.3169,0;-.8653,-.5013,0;4.7857,1.3684,0;4.7778,4.8341,0;6.7934,1.367,0;-.4354,4.2638,0;-.43,2.7644,0;.8659,5.019,0;6.5285,4.4096,0;7.2856,3.1095,0;2.1704,2.767,0;-.4337,1.2545,0;.8677,-.9978,0;4.2805,3.1027,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.6068,5.0241,0;3.0409,4.2747,0;4.5358,.0694,0;

Duplicates DB07270

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07270.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07270.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07270.sdf

Formula	C₂₀H₁₅Cl₂N₃O₄S
MW	464.32
InChIKey	GAYYMURZGLJDCT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	6.9282
PSA	115.83
MR	117.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.81534
PM7_Total_Energy_ev	-5107.34513
PM7_Electronic_Energy_ev	-43092.31087
PM7_Dipole_Debye	7.20304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	382.13
PM7_COSMO_Volue_cubic_ang	493.63
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.186
PM7_Global_Hardness_ev	3.593
PM7_Global_Softness_ev	0.27831895352073477
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.89825
PM7_Electrophilicity_ev	3.3235136376287224
OPENEYE_Name	~{N}-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichloro-benzenesulfonamide
SMILES	c1cc(cc(c1)N)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC
Canonical_SMILES	COc1cc2nc(oc2c(c1)c1cccc(c1)N)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChI	1/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
AuxInfo	1/1/N:20,1,2,3,4,5,6,9,7,8,10,17,13,15,11,18,12,16,14,19,29,30,22,21,23,24,25,27,26,28/E:(26,27)/F:m/E:m/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSClClHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s10;s8;d3s6;s11d12;s7d8;s9;s4d9;s5d16;;;s12d19;s13;s19;;;s14s19;s15s20;s16s23d24d25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s22;s22;s23;/rC:-.0017,4.0151,0;.0027,3.0151,0;.8681,4.519,0;6.2804,3.9755,0;6.7856,3.1065,0;1.7378,3.0177,0;0,1.0058,0;.868,-.4978,0;4.7805,3.1035,0;.868,2.5138,0;.868,1.5138,0;1.736,-.0012,0;1.7423,4.0228,0;1.736,1.0058,0;;5.2857,2.2345,0;5.2804,3.9696,0;6.2908,2.2316,0;3.2858,.5023,0;-.8639,-1.5013,0;2.6938,-.3125,0;2.6076,4.5241,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;2.6938,1.3169,0;-.8653,-.5013,0;4.7857,1.3684,0;4.7778,4.8341,0;6.7934,1.367,0;-.4354,4.2638,0;-.43,2.7644,0;.8659,5.019,0;6.5285,4.4096,0;7.2856,3.1095,0;2.1704,2.767,0;-.4337,1.2545,0;.8677,-.9978,0;4.2805,3.1027,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.6068,5.0241,0;3.0409,4.2747,0;4.5358,.0694,0;
Duplicates	DB07270
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07270.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07270.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07270.sdf