CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195731_p7 (2538460)

Formula C₂₃H₂₄BrN₄O

MW 452.37

InChIKey NCNLXOVUMYYQHZ-WVUFVQCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.8014

PSA 42.57

MR 126.667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.75917

PM7_Total_Energy_ev -4403.9993

PM7_Electronic_Energy_ev -38322.77475

PM7_Dipole_Debye 19.85245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.27

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 420.48

PM7_COSMO_Volue_cubic_ang 490.12

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 11.27

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.5385

PM7_Electronigativity_ev 7.5385

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 7.614763801420341

OPENEYE_Name (11~{R})-11-benzyl-5-[(3-bromophenyl)methyl]-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5cccc(c5)Br)CC2

Canonical_SMILES Brc1cccc(c1)CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1ccccc1

InChI 1/C23H23BrN4O/c24-19-8-4-7-18(13-19)15-27-11-12-28-21-9-10-26(14-17-5-2-1-3-6-17)16-20(21)22(29)25-23(27)28/h1-8,13H,9-12,14-16H2/p+1/fC23H24BrN4O/h26H/q+1

InChI_3D 1S/C23H23BrN4O/c24-19-8-4-7-18(13-19)15-27-11-12-28-21-9-10-26(14-17-5-2-1-3-6-17)16-20(21)22(29)25-23(27)28/h1-8,13H,9-12,14-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,21,20,9,22,23,17,10,11,12,13,14,15,16,29,24,27,26,25,28/E:(2,3)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;;s13;s14;s18;;s20;s10;s11;s15d16;s14s16s20;s16s21s23;s17s19s22;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;7.83,1.7883,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8516,1.9952,0;8.1388,.8317,0;6.4878,.2986,0;-.9357,-2.5859,0;6.1789,1.2552,0;7.4693,.082,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;7.7765,-.8696,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;8.1647,2.1597,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.698,2.471,0;8.628,.7283,0;6.1514,-.0713,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;

Duplicates CHEMBL5195731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195731_p7.sdf

Formula	C₂₃H₂₄BrN₄O
MW	452.37
InChIKey	NCNLXOVUMYYQHZ-WVUFVQCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.8014
PSA	42.57
MR	126.667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.75917
PM7_Total_Energy_ev	-4403.9993
PM7_Electronic_Energy_ev	-38322.77475
PM7_Dipole_Debye	19.85245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.27
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	420.48
PM7_COSMO_Volue_cubic_ang	490.12
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	11.27
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.5385
PM7_Electronigativity_ev	7.5385
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	7.614763801420341
OPENEYE_Name	(11~{R})-11-benzyl-5-[(3-bromophenyl)methyl]-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5cccc(c5)Br)CC2
Canonical_SMILES	Brc1cccc(c1)CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)Cc1ccccc1
InChI	1/C23H23BrN4O/c24-19-8-4-7-18(13-19)15-27-11-12-28-21-9-10-26(14-17-5-2-1-3-6-17)16-20(21)22(29)25-23(27)28/h1-8,13H,9-12,14-16H2/p+1/fC23H24BrN4O/h26H/q+1
InChI_3D	1S/C23H23BrN4O/c24-19-8-4-7-18(13-19)15-27-11-12-28-21-9-10-26(14-17-5-2-1-3-6-17)16-20(21)22(29)25-23(27)28/h1-8,13H,9-12,14-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,21,20,9,22,23,17,10,11,12,13,14,15,16,29,24,27,26,25,28/E:(2,3)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;;s13;s14;s18;;s20;s10;s11;s15d16;s14s16s20;s16s21s23;s17s19s22;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;7.83,1.7883,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8516,1.9952,0;8.1388,.8317,0;6.4878,.2986,0;-.9357,-2.5859,0;6.1789,1.2552,0;7.4693,.082,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;7.7765,-.8696,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;8.1647,2.1597,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.698,2.471,0;8.628,.7283,0;6.1514,-.0713,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;
Duplicates	CHEMBL5195731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195731_p7.sdf