CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198266 (2541181)

Formula C₁₄H₁₀Br₂N₄O₃S

MW 474.13

InChIKey SXNRQKYZVSRCNE-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.8227

PSA 108.48

MR 95.5514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.14061

PM7_Total_Energy_ev -4104.29698

PM7_Electronic_Energy_ev -27310.94537

PM7_Dipole_Debye 2.51851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 366.52

PM7_COSMO_Volue_cubic_ang 398.21

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.7779142040344342

OPENEYE_Name [4-[1-(3,5-dibromophenyl)triazol-4-yl]phenyl] sulfamate

SMILES c1cc(ccc1c2cn(nn2)c3cc(cc(c3)Br)Br)OS(=O)(=O)N

Canonical_SMILES Brc1cc(Br)cc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C14H10Br2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)/f/h17H2

InChI_3D 1S/C14H10Br2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,12,13,10,11,14,23,24,18,15,16,17,19,20,21,22/E:(1,2)(3,4)(6,7)(10,11)(15,16)(21,22)/F:m/E:m/CRV:24.6/rA:34nCCCCCCCCCCCCCCNNNNOOOSBrBrHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8s9;s14;d15;s8s10s16;;;;s11;s18d19d20s21;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;1.6703,2.0934,0;-.0648,2.0933,0;.8026,3.596,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;1.6732,3.0934,0;-.0708,3.0985,0;.3065,-.9518,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;-2.4966,-4.7994,0;-2.0911,-5.7134,0;2.5399,3.5922,0;-.9369,3.5984,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;2.1034,1.8434,0;-.4971,1.842,0;.804,4.096,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5198266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198266.sdf

Formula	C₁₄H₁₀Br₂N₄O₃S
MW	474.13
InChIKey	SXNRQKYZVSRCNE-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.8227
PSA	108.48
MR	95.5514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.14061
PM7_Total_Energy_ev	-4104.29698
PM7_Electronic_Energy_ev	-27310.94537
PM7_Dipole_Debye	2.51851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	366.52
PM7_COSMO_Volue_cubic_ang	398.21
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.7779142040344342
OPENEYE_Name	[4-[1-(3,5-dibromophenyl)triazol-4-yl]phenyl] sulfamate
SMILES	c1cc(ccc1c2cn(nn2)c3cc(cc(c3)Br)Br)OS(=O)(=O)N
Canonical_SMILES	Brc1cc(Br)cc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C14H10Br2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)/f/h17H2
InChI_3D	1S/C14H10Br2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,12,13,10,11,14,23,24,18,15,16,17,19,20,21,22/E:(1,2)(3,4)(6,7)(10,11)(15,16)(21,22)/F:m/E:m/CRV:24.6/rA:34nCCCCCCCCCCCCCCNNNNOOOSBrBrHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8s9;s14;d15;s8s10s16;;;;s11;s18d19d20s21;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;1.6703,2.0934,0;-.0648,2.0933,0;.8026,3.596,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;1.6732,3.0934,0;-.0708,3.0985,0;.3065,-.9518,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;-2.4966,-4.7994,0;-2.0911,-5.7134,0;2.5399,3.5922,0;-.9369,3.5984,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;2.1034,1.8434,0;-.4971,1.842,0;.804,4.096,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5198266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198266.sdf