CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189720_t0 (2531833)

Formula C₁₆H₁₄BrN₃O₃S

MW 408.27

InChIKey YAERPRYOTJCVQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.7231

PSA 91.93

MR 96.5584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.43828

PM7_Total_Energy_ev -3995.61681

PM7_Electronic_Energy_ev -29519.43766

PM7_Dipole_Debye 6.05085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 342.22

PM7_COSMO_Volue_cubic_ang 405.53

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.0430445

OPENEYE_Name ~{N}-[(~{E})-(6-bromo-1~{H}-indol-3-yl)methyleneamino]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc2c1c(c[nH]2)C=NNS(=O)(=O)c3ccc(cc3)OC)Br

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N/N=C/c1c[nH]c2c1ccc(c2)Br

InChI 1/C16H14BrN3O3S/c1-23-13-3-5-14(6-4-13)24(21,22)20-19-10-11-9-18-16-8-12(17)2-7-15(11)16/h2-10,18,20H,1H3

InChI_3D 1S/C16H14BrN3O3S/c1-23-13-3-5-14(6-4-13)24(21,22)20-19-10-11-9-18-16-8-12(17)2-7-15(11)16/h2-10,18,20H,1H3/b19-10+

AuxInfo 1/0/N:16,6,2,3,4,5,1,7,8,15,10,14,12,13,9,11,24,18,17,19,20,21,22,23/E:(3,4)(5,6)(21,22)/CRV:24.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;d8s9;s7d9;s2d3;s4d5;s6d7;s10;;w15;s8s11;s17;;;s12s16;s13s19d20d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;7.5456,-4.0017,0;7.9064,-2.3046,0;6.5623,-3.7926,0;6.9232,-2.0956,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.2126,-3.2566,0;6.2462,-2.8385,0;0,1.0058,0;3.0028,-1.2636,0;9.8599,-2.7214,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.0601,-3.6087,0;5.476,-1.6524,0;9.1907,-3.4646,0;5.268,-2.6306,0;-.8675,1.5032,0;.8677,-.9978,0;7.7007,-4.477,0;8.2415,-1.9335,0;6.2289,-4.1652,0;6.7701,-1.6196,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;10.2315,-3.056,0;9.4883,-2.3869,0;10.1945,-2.3499,0;2.8483,1.7924,0;3.9553,-2.7942,0;

Duplicates CHEMBL5189720_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t0.sdf

Formula	C₁₆H₁₄BrN₃O₃S
MW	408.27
InChIKey	YAERPRYOTJCVQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.7231
PSA	91.93
MR	96.5584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.43828
PM7_Total_Energy_ev	-3995.61681
PM7_Electronic_Energy_ev	-29519.43766
PM7_Dipole_Debye	6.05085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	342.22
PM7_COSMO_Volue_cubic_ang	405.53
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.0430445
OPENEYE_Name	~{N}-[(~{E})-(6-bromo-1~{H}-indol-3-yl)methyleneamino]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc2c1c(c[nH]2)C=NNS(=O)(=O)c3ccc(cc3)OC)Br
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N/N=C/c1c[nH]c2c1ccc(c2)Br
InChI	1/C16H14BrN3O3S/c1-23-13-3-5-14(6-4-13)24(21,22)20-19-10-11-9-18-16-8-12(17)2-7-15(11)16/h2-10,18,20H,1H3
InChI_3D	1S/C16H14BrN3O3S/c1-23-13-3-5-14(6-4-13)24(21,22)20-19-10-11-9-18-16-8-12(17)2-7-15(11)16/h2-10,18,20H,1H3/b19-10+
AuxInfo	1/0/N:16,6,2,3,4,5,1,7,8,15,10,14,12,13,9,11,24,18,17,19,20,21,22,23/E:(3,4)(5,6)(21,22)/CRV:24.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;d8s9;s7d9;s2d3;s4d5;s6d7;s10;;w15;s8s11;s17;;;s12s16;s13s19d20d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;7.5456,-4.0017,0;7.9064,-2.3046,0;6.5623,-3.7926,0;6.9232,-2.0956,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.2126,-3.2566,0;6.2462,-2.8385,0;0,1.0058,0;3.0028,-1.2636,0;9.8599,-2.7214,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.0601,-3.6087,0;5.476,-1.6524,0;9.1907,-3.4646,0;5.268,-2.6306,0;-.8675,1.5032,0;.8677,-.9978,0;7.7007,-4.477,0;8.2415,-1.9335,0;6.2289,-4.1652,0;6.7701,-1.6196,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;10.2315,-3.056,0;9.4883,-2.3869,0;10.1945,-2.3499,0;2.8483,1.7924,0;3.9553,-2.7942,0;
Duplicates	CHEMBL5189720_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t0.sdf