CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191454_t1 (2533782)

Formula C₁₈H₁₂BrN₃O₃

MW 398.22

InChIKey XFZWPARNOJUOQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.6147

PSA 90.95

MR 98.0482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.03705

PM7_Total_Energy_ev -4036.28461

PM7_Electronic_Energy_ev -28260.92378

PM7_Dipole_Debye 7.9126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 360.8

PM7_COSMO_Volue_cubic_ang 390.05

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.609861594590976

OPENEYE_Name (~{N}~{E})-5-bromo-~{N}-[(2-hydroxy-5-methyl-1~{H}-indol-3-yl)imino]benzofuran-2-carboxamide

SMILES c1cc2c(cc1C)c(c([nH]2)O)N=NC(=O)c3cc4cc(ccc4o3)Br

Canonical_SMILES Brc1ccc2c(c1)cc(o2)C(=O)/N=N/c1c(O)[nH]c2c1cc(C)cc2

InChI 1/C18H12BrN3O3/c1-9-2-4-13-12(6-9)16(18(24)20-13)21-22-17(23)15-8-10-7-11(19)3-5-14(10)25-15/h2-8,20,24H,1H3

InChI_3D 1S/C18H12BrN3O3/c1-9-2-4-13-12(6-9)16(18(24)20-13)21-22-17(23)15-8-10-7-11(19)3-5-14(10)25-15/h2-8,20,24H,1H3/b22-21+

AuxInfo 1/0/N:18,1,4,2,3,7,5,6,10,8,13,9,11,12,14,15,17,16,25,20,19,21,23,22,24/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s7;s1d7;s2d9;s3d8;s4d5;d6;s9;d15;s14;s10;s15;s11s16;s17w19;s16;d17;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s22;/rC:0,1.0058,0;.868,1.5138,0;-.3962,-4.8206,0;-.5996,-5.8055,0;1.0985,-6.1667,0;2.1827,-4.686,0;.868,-.4978,0;1.3104,-5.1894,0;1.736,-.0012,0;;1.736,1.0058,0;.5621,-4.5155,0;.1478,-6.4786,0;1.9734,-3.7009,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;-.8653,-.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;.9719,-3.5956,0;-.0588,-7.457,0;-.4337,1.2545,0;.868,2.0138,0;-.7678,-4.486,0;-1.0747,-5.9614,0;1.4699,-6.5015,0;2.6394,-4.8895,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates CHEMBL5191454_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t1.sdf

Formula	C₁₈H₁₂BrN₃O₃
MW	398.22
InChIKey	XFZWPARNOJUOQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.6147
PSA	90.95
MR	98.0482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.03705
PM7_Total_Energy_ev	-4036.28461
PM7_Electronic_Energy_ev	-28260.92378
PM7_Dipole_Debye	7.9126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	360.8
PM7_COSMO_Volue_cubic_ang	390.05
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.609861594590976
OPENEYE_Name	(~{N}~{E})-5-bromo-~{N}-[(2-hydroxy-5-methyl-1~{H}-indol-3-yl)imino]benzofuran-2-carboxamide
SMILES	c1cc2c(cc1C)c(c([nH]2)O)N=NC(=O)c3cc4cc(ccc4o3)Br
Canonical_SMILES	Brc1ccc2c(c1)cc(o2)C(=O)/N=N/c1c(O)[nH]c2c1cc(C)cc2
InChI	1/C18H12BrN3O3/c1-9-2-4-13-12(6-9)16(18(24)20-13)21-22-17(23)15-8-10-7-11(19)3-5-14(10)25-15/h2-8,20,24H,1H3
InChI_3D	1S/C18H12BrN3O3/c1-9-2-4-13-12(6-9)16(18(24)20-13)21-22-17(23)15-8-10-7-11(19)3-5-14(10)25-15/h2-8,20,24H,1H3/b22-21+
AuxInfo	1/0/N:18,1,4,2,3,7,5,6,10,8,13,9,11,12,14,15,17,16,25,20,19,21,23,22,24/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s7;s1d7;s2d9;s3d8;s4d5;d6;s9;d15;s14;s10;s15;s11s16;s17w19;s16;d17;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s22;/rC:0,1.0058,0;.868,1.5138,0;-.3962,-4.8206,0;-.5996,-5.8055,0;1.0985,-6.1667,0;2.1827,-4.686,0;.868,-.4978,0;1.3104,-5.1894,0;1.736,-.0012,0;;1.736,1.0058,0;.5621,-4.5155,0;.1478,-6.4786,0;1.9734,-3.7009,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;-.8653,-.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;.9719,-3.5956,0;-.0588,-7.457,0;-.4337,1.2545,0;.868,2.0138,0;-.7678,-4.486,0;-1.0747,-5.9614,0;1.4699,-6.5015,0;2.6394,-4.8895,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	CHEMBL5191454_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t1.sdf