CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111963 (13082)

Formula C₁₆H₉BrCl₂N₄O₃

MW 456.08

InChIKey MEGQKDLYZJPTTR-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.455

PSA 91.4

MR 108.243

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.74119

PM7_Total_Energy_ev -4473.1643

PM7_Electronic_Energy_ev -33311.73977

PM7_Dipole_Debye 4.19489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev -1.562

PM7_COSMO_Area_square_ang 361.56

PM7_COSMO_Volue_cubic_ang 416.87

PM7_Electron_Affinity_ev 1.562

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.685

PM7_Electronigativity_ev 5.685

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.919382124666505

OPENEYE_Name (5~{S})-5'-bromo-1'-[(3,4-dichlorophenyl)methyl]spiro[imidazolidine-5,3'-pyrrolo[2,3-b]pyridine]-2,2',4-trione

SMILES c1cc(c(cc1CN2c3c(cc(cn3)Br)C4(C2=O)C(=O)NC(=O)N4)Cl)Cl

Canonical_SMILES O=C1NC(=O)[C@]2(N1)C(=O)N(c1c2cc(Br)cn1)Cc1ccc(c(c1)Cl)Cl

InChI 1/C16H9BrCl2N4O3/c17-8-4-9-12(20-5-8)23(6-7-1-2-10(18)11(19)3-7)14(25)16(9)13(24)21-15(26)22-16/h1-5H,6H2,(H2,21,22,24,26)/f/h21-22H

InChI_3D 1S/C16H9BrCl2N4O3/c17-8-4-9-12(20-5-8)23(6-7-1-2-10(18)11(19)3-7)14(25)16(9)13(24)21-15(26)22-16/h1-5H,6H2,(H2,21,22,24,26)/t16-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,16,7,10,6,8,9,11,12,13,14,15,26,24,25,17,18,19,20,21,22,23/F:m/rA:35cCCCCCCCCCCCCCCCCNNNNOOOClClBrHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;s4d8;s3d5;s6;;;;s6s12s13;s7;s5d11;s12s14;s14s15;s11s13s16;d12;d13;d14;s8;s9;s10;s1;s2;s3;s4;s5;s16;s16;s18;s19;/rC:;-.8675,.4975,0;5.1587,-.6372,0;.8675,1.5027,0;4.8011,1.0575,0;4.1803,-.8437,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.4691,.3134,0;3.5122,-.0996,0;4.6569,-1.9183,0;2.7012,-1.4997,0;3.8458,-3.3184,0;3.679,-1.709,0;1.7328,-.0038,0;3.8226,.851,0;4.76,-2.913,0;3.1778,-2.5743,0;2.5981,-.505,0;5.401,-1.2503,0;1.9571,-2.1677,0;3.6365,-4.2963,0;-1.735,2.0001,0;0,3.0104,0;6.4476,.5199,0;0,-.5,0;-1.3001,.2469,0;5.4928,-1.0093,0;1.3012,1.7514,0;4.9563,1.5328,0;1.9834,.4289,0;1.4822,-.4364,0;5.1926,-3.1636,0;2.6804,-2.6259,0;

Duplicates CHEMBL111963

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111963.sdf

Formula	C₁₆H₉BrCl₂N₄O₃
MW	456.08
InChIKey	MEGQKDLYZJPTTR-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.455
PSA	91.4
MR	108.243
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.74119
PM7_Total_Energy_ev	-4473.1643
PM7_Electronic_Energy_ev	-33311.73977
PM7_Dipole_Debye	4.19489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	-1.562
PM7_COSMO_Area_square_ang	361.56
PM7_COSMO_Volue_cubic_ang	416.87
PM7_Electron_Affinity_ev	1.562
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.685
PM7_Electronigativity_ev	5.685
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.919382124666505
OPENEYE_Name	(5~{S})-5'-bromo-1'-[(3,4-dichlorophenyl)methyl]spiro[imidazolidine-5,3'-pyrrolo[2,3-b]pyridine]-2,2',4-trione
SMILES	c1cc(c(cc1CN2c3c(cc(cn3)Br)C4(C2=O)C(=O)NC(=O)N4)Cl)Cl
Canonical_SMILES	O=C1NC(=O)[C@]2(N1)C(=O)N(c1c2cc(Br)cn1)Cc1ccc(c(c1)Cl)Cl
InChI	1/C16H9BrCl2N4O3/c17-8-4-9-12(20-5-8)23(6-7-1-2-10(18)11(19)3-7)14(25)16(9)13(24)21-15(26)22-16/h1-5H,6H2,(H2,21,22,24,26)/f/h21-22H
InChI_3D	1S/C16H9BrCl2N4O3/c17-8-4-9-12(20-5-8)23(6-7-1-2-10(18)11(19)3-7)14(25)16(9)13(24)21-15(26)22-16/h1-5H,6H2,(H2,21,22,24,26)/t16-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,16,7,10,6,8,9,11,12,13,14,15,26,24,25,17,18,19,20,21,22,23/F:m/rA:35cCCCCCCCCCCCCCCCCNNNNOOOClClBrHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;s4d8;s3d5;s6;;;;s6s12s13;s7;s5d11;s12s14;s14s15;s11s13s16;d12;d13;d14;s8;s9;s10;s1;s2;s3;s4;s5;s16;s16;s18;s19;/rC:;-.8675,.4975,0;5.1587,-.6372,0;.8675,1.5027,0;4.8011,1.0575,0;4.1803,-.8437,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.4691,.3134,0;3.5122,-.0996,0;4.6569,-1.9183,0;2.7012,-1.4997,0;3.8458,-3.3184,0;3.679,-1.709,0;1.7328,-.0038,0;3.8226,.851,0;4.76,-2.913,0;3.1778,-2.5743,0;2.5981,-.505,0;5.401,-1.2503,0;1.9571,-2.1677,0;3.6365,-4.2963,0;-1.735,2.0001,0;0,3.0104,0;6.4476,.5199,0;0,-.5,0;-1.3001,.2469,0;5.4928,-1.0093,0;1.3012,1.7514,0;4.9563,1.5328,0;1.9834,.4289,0;1.4822,-.4364,0;5.1926,-3.1636,0;2.6804,-2.6259,0;
Duplicates	CHEMBL111963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111963.sdf