CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191454_t0 (2533781)

Formula C₁₈H₁₂BrN₃O₃

MW 398.22

InChIKey FAPCRVOCAIVIHT-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

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 4.83

logP 4.1188

PSA 83.7

MR 100.375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.9268

PM7_Total_Energy_ev -4037.74493

PM7_Electronic_Energy_ev -28314.5906

PM7_Dipole_Debye 4.42405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 357.62

PM7_COSMO_Volue_cubic_ang 389.46

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.6634882243979887

OPENEYE_Name 5-bromo-~{N}-[(~{Z})-(5-methyl-2-oxo-indolin-3-ylidene)amino]benzofuran-2-carboxamide

SMILES c1cc2c(cc1C)C(=NNC(=O)c3cc4cc(ccc4o3)Br)C(=O)N2

Canonical_SMILES Brc1ccc2c(c1)cc(o2)C(=O)N/N=C/1C(=O)Nc2c1cc(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/h2-8H,1H3,(H,22,23)(H,20,21,24)/f/h20,22H

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/h2-8H,1H3,(H,22,23)(H,20,21,24)

AuxInfo 1/1/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/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s7;s1d7;s2d9;s3d8;s4d5;d6;s9;s15;s14;s10;w15;s11s16;s17s19;d16;d17;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s21;/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;1.8445,-1.9027,0;

Duplicates CHEMBL5191454_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t0.sdf

Formula	C₁₈H₁₂BrN₃O₃
MW	398.22
InChIKey	FAPCRVOCAIVIHT-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
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	4.83
logP	4.1188
PSA	83.7
MR	100.375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.9268
PM7_Total_Energy_ev	-4037.74493
PM7_Electronic_Energy_ev	-28314.5906
PM7_Dipole_Debye	4.42405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	357.62
PM7_COSMO_Volue_cubic_ang	389.46
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.6634882243979887
OPENEYE_Name	5-bromo-~{N}-[(~{Z})-(5-methyl-2-oxo-indolin-3-ylidene)amino]benzofuran-2-carboxamide
SMILES	c1cc2c(cc1C)C(=NNC(=O)c3cc4cc(ccc4o3)Br)C(=O)N2
Canonical_SMILES	Brc1ccc2c(c1)cc(o2)C(=O)N/N=C/1C(=O)Nc2c1cc(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/h2-8H,1H3,(H,22,23)(H,20,21,24)/f/h20,22H
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/h2-8H,1H3,(H,22,23)(H,20,21,24)
AuxInfo	1/1/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/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s7;s1d7;s2d9;s3d8;s4d5;d6;s9;s15;s14;s10;w15;s11s16;s17s19;d16;d17;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s21;/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;1.8445,-1.9027,0;
Duplicates	CHEMBL5191454_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191454_t0.sdf