CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103285 (3387)

Formula C₁₅H₁₃BrN₄O₂S

MW 393.26

InChIKey UVWRLACHEXXROY-CYGWQOGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 5.0843

PSA 109.25

MR 92.2618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.10222

PM7_Total_Energy_ev -3750.82216

PM7_Electronic_Energy_ev -25142.26103

PM7_Dipole_Debye 6.40111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 349

PM7_COSMO_Volue_cubic_ang 376.93

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.0307964040190374

OPENEYE_Name 4-[[5-(3-bromophenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)Br)c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES Brc1cccc(c1)c1[nH]nc(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H13BrN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)/f/h18-19H,17H2

InChI_3D 1S/C15H13BrN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,10,13,11,12,14,15,23,18,19,17,16,20,21,22/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9s10;s9;d15;s14s16;;s11s15;;;s12s18d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;/rC:3.1735,-1.515,0;2.5831,-.7078,0;-2.4181,2.5444,0;-.7212,2.9058,0;-2.6275,3.5275,0;-.9306,3.8889,0;2.7649,-2.4334,0;1.1797,-1.7281,0;;1.5883,-.8097,0;-1.466,2.2385,0;-1.8848,4.2048,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;-2.0931,5.1828,0;1.3594,-3.4583,0;3.6707,-1.4619,0;2.7864,-.251,0;-2.7891,2.2091,0;-.2458,2.7508,0;-3.1035,3.6804,0;-.5581,4.2226,0;3.06,-2.837,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;

Duplicates CHEMBL103285

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103285.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103285.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103285.sdf

Formula	C₁₅H₁₃BrN₄O₂S
MW	393.26
InChIKey	UVWRLACHEXXROY-CYGWQOGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	5.0843
PSA	109.25
MR	92.2618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.10222
PM7_Total_Energy_ev	-3750.82216
PM7_Electronic_Energy_ev	-25142.26103
PM7_Dipole_Debye	6.40111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	349
PM7_COSMO_Volue_cubic_ang	376.93
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.0307964040190374
OPENEYE_Name	4-[[5-(3-bromophenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)Br)c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	Brc1cccc(c1)c1[nH]nc(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H13BrN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)/f/h18-19H,17H2
InChI_3D	1S/C15H13BrN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,10,13,11,12,14,15,23,18,19,17,16,20,21,22/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9s10;s9;d15;s14s16;;s11s15;;;s12s18d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;/rC:3.1735,-1.515,0;2.5831,-.7078,0;-2.4181,2.5444,0;-.7212,2.9058,0;-2.6275,3.5275,0;-.9306,3.8889,0;2.7649,-2.4334,0;1.1797,-1.7281,0;;1.5883,-.8097,0;-1.466,2.2385,0;-1.8848,4.2048,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;-2.0931,5.1828,0;1.3594,-3.4583,0;3.6707,-1.4619,0;2.7864,-.251,0;-2.7891,2.2091,0;-.2458,2.7508,0;-3.1035,3.6804,0;-.5581,4.2226,0;3.06,-2.837,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;
Duplicates	CHEMBL103285
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103285.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103285.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103285.sdf