CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189720_t1 (2531834)

Formula C₁₆H₁₄BrN₃O₃S

MW 408.27

InChIKey URAGWUAUUBVWFA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 5.3609

PSA 92.26

MR 94.9277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.04213

PM7_Total_Energy_ev -3995.20482

PM7_Electronic_Energy_ev -28776.98838

PM7_Dipole_Debye 8.3388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 355.41

PM7_COSMO_Volue_cubic_ang 400.95

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.1514617920381767

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

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

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)/N=N/Cc1c[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/h2-9,18H,10H2,1H3

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/h2-9,18H,10H2,1H3/b20-19+

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;;s15;s8s11;w17;;;s12s16;s13s19d20d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s18;/rC:.868,-.4978,0;4.553,-6.0307,0;2.9029,-6.5668,0;4.2424,-5.0747,0;2.5923,-5.6108,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.8817,-6.7719,0;3.2605,-4.8599,0;0,1.0058,0;3.0028,-1.2636,0;3.5215,-8.4661,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.6426,-2.9578,0;3.9026,-3.5999,0;2.0005,-4.2178,0;4.1906,-7.723,0;2.9515,-3.9088,0;-.8675,1.5032,0;.8677,-.9978,0;5.0419,-6.1354,0;2.5689,-6.9388,0;4.5781,-4.7042,0;2.103,-5.5083,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1499,-8.1315,0;3.893,-8.8007,0;3.1869,-8.8377,0;2.8483,1.7924,0;

Duplicates CHEMBL5189720_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t1.sdf

Formula	C₁₆H₁₄BrN₃O₃S
MW	408.27
InChIKey	URAGWUAUUBVWFA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	5.3609
PSA	92.26
MR	94.9277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.04213
PM7_Total_Energy_ev	-3995.20482
PM7_Electronic_Energy_ev	-28776.98838
PM7_Dipole_Debye	8.3388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	355.41
PM7_COSMO_Volue_cubic_ang	400.95
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.1514617920381767
OPENEYE_Name	(~{N}~{E})-~{N}-[(6-bromo-1~{H}-indol-3-yl)methylimino]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc2c1c(c[nH]2)CN=NS(=O)(=O)c3ccc(cc3)OC)Br
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)/N=N/Cc1c[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/h2-9,18H,10H2,1H3
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/h2-9,18H,10H2,1H3/b20-19+
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;;s15;s8s11;w17;;;s12s16;s13s19d20d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s18;/rC:.868,-.4978,0;4.553,-6.0307,0;2.9029,-6.5668,0;4.2424,-5.0747,0;2.5923,-5.6108,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.8817,-6.7719,0;3.2605,-4.8599,0;0,1.0058,0;3.0028,-1.2636,0;3.5215,-8.4661,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.6426,-2.9578,0;3.9026,-3.5999,0;2.0005,-4.2178,0;4.1906,-7.723,0;2.9515,-3.9088,0;-.8675,1.5032,0;.8677,-.9978,0;5.0419,-6.1354,0;2.5689,-6.9388,0;4.5781,-4.7042,0;2.103,-5.5083,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1499,-8.1315,0;3.893,-8.8007,0;3.1869,-8.8377,0;2.8483,1.7924,0;
Duplicates	CHEMBL5189720_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189720_t1.sdf