CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198549 (2541473)

Formula C₁₄H₁₁BrN₄O₃S

MW 395.23

InChIKey GPPRGTOBASXPGZ-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

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 2.29

logP 4.0602

PSA 108.48

MR 87.8514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.59527

PM7_Total_Energy_ev -3895.44154

PM7_Electronic_Energy_ev -25573.04903

PM7_Dipole_Debye 4.04069

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 342.08

PM7_COSMO_Volue_cubic_ang 368.12

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.5115629732458356

OPENEYE_Name [4-[1-(3-bromophenyl)triazol-4-yl]phenyl] sulfamate

SMILES c1cc(cc(c1)Br)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N

Canonical_SMILES Brc1cccc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C14H11BrN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21)/f/h16H2

InChI_3D 1S/C14H11BrN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21)

AuxInfo 1/1/N:1,7,4,2,3,5,6,8,9,10,13,11,12,14,23,18,15,16,17,19,20,21,22/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNNNOOOSBrHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;d9s10;s14;d15;s9s11s16;;;;s12;s18d19d20s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;/rC:-.0662,3.0908,0;.1259,-2.673,0;-1.2765,-1.6513,0;-.0603,2.0907,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;.8028,3.596,0;1.6748,2.096,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;1.6777,3.1011,0;.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;2.5423,3.6037,0;-.5003,3.3388,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4926,1.8395,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;.7999,4.0959,0;2.1078,1.846,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5198549

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198549.sdf

Formula	C₁₄H₁₁BrN₄O₃S
MW	395.23
InChIKey	GPPRGTOBASXPGZ-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
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	2.29
logP	4.0602
PSA	108.48
MR	87.8514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.59527
PM7_Total_Energy_ev	-3895.44154
PM7_Electronic_Energy_ev	-25573.04903
PM7_Dipole_Debye	4.04069
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	342.08
PM7_COSMO_Volue_cubic_ang	368.12
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.5115629732458356
OPENEYE_Name	[4-[1-(3-bromophenyl)triazol-4-yl]phenyl] sulfamate
SMILES	c1cc(cc(c1)Br)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N
Canonical_SMILES	Brc1cccc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C14H11BrN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21)/f/h16H2
InChI_3D	1S/C14H11BrN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21)
AuxInfo	1/1/N:1,7,4,2,3,5,6,8,9,10,13,11,12,14,23,18,15,16,17,19,20,21,22/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNNNOOOSBrHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;d9s10;s14;d15;s9s11s16;;;;s12;s18d19d20s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;/rC:-.0662,3.0908,0;.1259,-2.673,0;-1.2765,-1.6513,0;-.0603,2.0907,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;.8028,3.596,0;1.6748,2.096,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;1.6777,3.1011,0;.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;2.5423,3.6037,0;-.5003,3.3388,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4926,1.8395,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;.7999,4.0959,0;2.1078,1.846,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5198549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198549.sdf