CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02973 (3259)

Formula C₁₄H₉BrN₄O₃S

MW 393.21

InChIKey BWTHJLODYBOEIY-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.3651

PSA 122.69

MR 88.6164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.07324

PM7_Total_Energy_ev -3866.23725

PM7_Electronic_Energy_ev -25356.45478

PM7_Dipole_Debye 3.99383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -3.097

PM7_COSMO_Area_square_ang 334.58

PM7_COSMO_Volue_cubic_ang 364.62

PM7_Electron_Affinity_ev 3.097

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -6.433

PM7_Electronigativity_ev 6.433

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 6.202561300959233

OPENEYE_Name 4-[(~{E})-(5-bromo-2-oxo-indol-3-yl)azo]benzenesulfonamide

SMILES c1cc(ccc1N=NC2=c3cc(ccc3=NC2=O)Br)S(=O)(=O)N

Canonical_SMILES O=C1N=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)Br

InChI 1/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/f/h16H2

InChI_3D 1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+

AuxInfo 1/1/N:7,1,2,3,4,8,9,12,5,6,10,13,11,14,23,18,15,16,17,19,20,21,22/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:32nCCCCCCCCCCCCCCNNNNOOOSBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;d10;s7d9;s8s10;s11;d13s14;s5;s11w16;;d14;;;s6s18d20d21;s12;s1;s2;s3;s4;s7;s8;s9;s18;s18;/rC:5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;4.2899,-2.4226,0;4.911,-4.3346,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.0028,-1.2636,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;5.22,-5.2857,0;-.8653,-.5013,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.018,-6.3408,0;5.1944,-6.6083,0;

Duplicates DB02973

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02973.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02973.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02973.sdf

Formula	C₁₄H₉BrN₄O₃S
MW	393.21
InChIKey	BWTHJLODYBOEIY-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.3651
PSA	122.69
MR	88.6164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.07324
PM7_Total_Energy_ev	-3866.23725
PM7_Electronic_Energy_ev	-25356.45478
PM7_Dipole_Debye	3.99383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-3.097
PM7_COSMO_Area_square_ang	334.58
PM7_COSMO_Volue_cubic_ang	364.62
PM7_Electron_Affinity_ev	3.097
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-6.433
PM7_Electronigativity_ev	6.433
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	6.202561300959233
OPENEYE_Name	4-[(~{E})-(5-bromo-2-oxo-indol-3-yl)azo]benzenesulfonamide
SMILES	c1cc(ccc1N=NC2=c3cc(ccc3=NC2=O)Br)S(=O)(=O)N
Canonical_SMILES	O=C1N=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)Br
InChI	1/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/f/h16H2
InChI_3D	1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+
AuxInfo	1/1/N:7,1,2,3,4,8,9,12,5,6,10,13,11,14,23,18,15,16,17,19,20,21,22/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:32nCCCCCCCCCCCCCCNNNNOOOSBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;d10;s7d9;s8s10;s11;d13s14;s5;s11w16;;d14;;;s6s18d20d21;s12;s1;s2;s3;s4;s7;s8;s9;s18;s18;/rC:5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;4.2899,-2.4226,0;4.911,-4.3346,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.0028,-1.2636,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;5.22,-5.2857,0;-.8653,-.5013,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.018,-6.3408,0;5.1944,-6.6083,0;
Duplicates	DB02973
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02973.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02973.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02973.sdf