CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05095 (5337)

Formula C₁₆H₁₃ClFN₃O₃S

MW 381.81

InChIKey KYXDNECMRLFQMZ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.7689

PSA 95.59

MR 91.4544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.85401

PM7_Total_Energy_ev -4492.92078

PM7_Electronic_Energy_ev -31661.30765

PM7_Dipole_Debye 6.95839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 352.58

PM7_COSMO_Volue_cubic_ang 401.47

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 3.5939653701380174

OPENEYE_Name 4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(c(cc1c2c(ncn2c3ccc(cc3)S(=O)(=O)N)Cl)F)OC

Canonical_SMILES COc1ccc(cc1F)c1c(Cl)ncn1c1ccc(cc1)S(=O)(=O)N

InChI 1/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)/f/h19H2

InChI_3D 1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,11,14,15,25,23,19,17,18,20,21,22,24/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOFSClHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s9;d14;;d8s15;s8s10s14;;;;s11s16;s12;s13s19d20d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s19;/rC:-2.4084,-.1282,0;-.0626,2.0869,0;1.6724,2.0895,0;-3.361,.1763,0;-.0641,3.0921,0;1.6709,3.0947,0;-1.8754,1.523,0;1.6196,0,0;-1.6646,.5401,0;.8057,1.5907,0;-3.5718,1.1591,0;-2.83,1.8375,0;.8026,3.6011,0;;.3065,-.9519,0;-4.7369,2.4407,0;1.3079,-.9519,0;.8072,.5907,0;.7995,5.6011,0;-.1989,4.5996,0;1.8011,4.6026,0;-4.5243,1.4636,0;-3.0397,2.8152,0;.8011,4.6011,0;-.2824,-1.7601,0;-2.3036,-.6171,0;-.4949,1.8356,0;2.1054,1.8396,0;-3.7314,-.1595,0;-.4983,3.3401,0;2.1042,3.3441,0;-1.5034,1.8571,0;2.0953,.1539,0;-4.2483,2.547,0;-5.2255,2.3345,0;-4.8432,2.9293,0;.3662,5.8504,0;1.2322,5.8518,0;

Duplicates DB05095

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05095.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05095.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05095.sdf

Formula	C₁₆H₁₃ClFN₃O₃S
MW	381.81
InChIKey	KYXDNECMRLFQMZ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.7689
PSA	95.59
MR	91.4544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.85401
PM7_Total_Energy_ev	-4492.92078
PM7_Electronic_Energy_ev	-31661.30765
PM7_Dipole_Debye	6.95839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	352.58
PM7_COSMO_Volue_cubic_ang	401.47
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	3.5939653701380174
OPENEYE_Name	4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(c(cc1c2c(ncn2c3ccc(cc3)S(=O)(=O)N)Cl)F)OC
Canonical_SMILES	COc1ccc(cc1F)c1c(Cl)ncn1c1ccc(cc1)S(=O)(=O)N
InChI	1/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)/f/h19H2
InChI_3D	1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,11,14,15,25,23,19,17,18,20,21,22,24/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOFSClHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s9;d14;;d8s15;s8s10s14;;;;s11s16;s12;s13s19d20d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s19;/rC:-2.4084,-.1282,0;-.0626,2.0869,0;1.6724,2.0895,0;-3.361,.1763,0;-.0641,3.0921,0;1.6709,3.0947,0;-1.8754,1.523,0;1.6196,0,0;-1.6646,.5401,0;.8057,1.5907,0;-3.5718,1.1591,0;-2.83,1.8375,0;.8026,3.6011,0;;.3065,-.9519,0;-4.7369,2.4407,0;1.3079,-.9519,0;.8072,.5907,0;.7995,5.6011,0;-.1989,4.5996,0;1.8011,4.6026,0;-4.5243,1.4636,0;-3.0397,2.8152,0;.8011,4.6011,0;-.2824,-1.7601,0;-2.3036,-.6171,0;-.4949,1.8356,0;2.1054,1.8396,0;-3.7314,-.1595,0;-.4983,3.3401,0;2.1042,3.3441,0;-1.5034,1.8571,0;2.0953,.1539,0;-4.2483,2.547,0;-5.2255,2.3345,0;-4.8432,2.9293,0;.3662,5.8504,0;1.2322,5.8518,0;
Duplicates	DB05095
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05095.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05095.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05095.sdf