CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04600 (4909)

Formula C₁₆H₁₃BrN₆O₃S

MW 449.28

InChIKey GHDKYBCUDPSXGJ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.74558

PSA 135.51

MR 100.463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.9588

PM7_Total_Energy_ev -4538.80513

PM7_Electronic_Energy_ev -34444.36278

PM7_Dipole_Debye 6.20564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 381.17

PM7_COSMO_Volue_cubic_ang 440.47

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -5.32

PM7_Electronigativity_ev 5.32

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 3.437260140879281

OPENEYE_Name [2-bromo-4-[[4-cyano-~{N}-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

SMILES C(#N)c1ccc(cc1)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3

Canonical_SMILES N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(=O)(=O)N

InChI 1/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)/f/h19H2

InChI_3D 1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,16,9,10,11,12,13,15,14,27,17,21,18,19,20,22,23,24,25,26/E:(1,2)(4,5)(10,11)(20,21)(24,25)/F:m/E:m/CRV:27.6/rA:40cCCCCCCCCCCCCCCCCNNNNNNOOOSBrHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;;s1s2d3;s4d8;s5d6;s7;s8d14;s12;t1;d9;d10s18;s9s10;;s13s16s20;;;s14;s21d23d24s25;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s21;s21;/rC:.036,-4.4741,0;-1.3642,-3.457,0;.2217,-2.7534,0;-4.1692,-1.404,0;-1.7719,-2.5382,0;-.186,-1.8346,0;-5.164,-1.3025,0;-3.9881,.3217,0;;-1.308,.9518,0;-.3695,-3.56,0;-3.5791,-.5966,0;-1.1848,-1.7223,0;-5.573,-.3843,0;-4.9871,.4325,0;-2.5847,-.7024,0;.4416,-5.3881,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-8.4845,-1.8284,0;-1.5903,-.8082,0;-8.7101,-.4323,0;-7.0884,-1.6028,0;-7.314,-.2067,0;-7.8992,-1.0175,0;-5.394,1.346,0;-1.6581,-3.8616,0;.7188,-2.8071,0;-3.9657,-1.8607,0;-2.2692,-2.4868,0;.1097,-1.4313,0;-5.4573,-1.7075,0;-3.6931,.7253,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-8.2798,-2.2845,0;-8.982,-1.7776,0;

Duplicates DB04600

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04600.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04600.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04600.sdf

Formula	C₁₆H₁₃BrN₆O₃S
MW	449.28
InChIKey	GHDKYBCUDPSXGJ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.74558
PSA	135.51
MR	100.463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.9588
PM7_Total_Energy_ev	-4538.80513
PM7_Electronic_Energy_ev	-34444.36278
PM7_Dipole_Debye	6.20564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	381.17
PM7_COSMO_Volue_cubic_ang	440.47
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-5.32
PM7_Electronigativity_ev	5.32
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	3.437260140879281
OPENEYE_Name	[2-bromo-4-[[4-cyano-~{N}-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
SMILES	C(#N)c1ccc(cc1)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3
Canonical_SMILES	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(=O)(=O)N
InChI	1/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)/f/h19H2
InChI_3D	1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,16,9,10,11,12,13,15,14,27,17,21,18,19,20,22,23,24,25,26/E:(1,2)(4,5)(10,11)(20,21)(24,25)/F:m/E:m/CRV:27.6/rA:40cCCCCCCCCCCCCCCCCNNNNNNOOOSBrHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;;s1s2d3;s4d8;s5d6;s7;s8d14;s12;t1;d9;d10s18;s9s10;;s13s16s20;;;s14;s21d23d24s25;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s21;s21;/rC:.036,-4.4741,0;-1.3642,-3.457,0;.2217,-2.7534,0;-4.1692,-1.404,0;-1.7719,-2.5382,0;-.186,-1.8346,0;-5.164,-1.3025,0;-3.9881,.3217,0;;-1.308,.9518,0;-.3695,-3.56,0;-3.5791,-.5966,0;-1.1848,-1.7223,0;-5.573,-.3843,0;-4.9871,.4325,0;-2.5847,-.7024,0;.4416,-5.3881,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-8.4845,-1.8284,0;-1.5903,-.8082,0;-8.7101,-.4323,0;-7.0884,-1.6028,0;-7.314,-.2067,0;-7.8992,-1.0175,0;-5.394,1.346,0;-1.6581,-3.8616,0;.7188,-2.8071,0;-3.9657,-1.8607,0;-2.2692,-2.4868,0;.1097,-1.4313,0;-5.4573,-1.7075,0;-3.6931,.7253,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-8.2798,-2.2845,0;-8.982,-1.7776,0;
Duplicates	DB04600
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04600.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04600.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04600.sdf